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Journal articles on the topic 'Atomic defect'

Author: Grafiati

Published: 9 March 2023

Last updated: 31 July 2025

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1

Chu, Liu, Jiajia Shi, and Eduardo Souza de Cursi. "The Fingerprints of Resonant Frequency for Atomic Vacancy Defect Identification in Graphene." Nanomaterials 11, no. 12 (2021): 3451. http://dx.doi.org/10.3390/nano11123451.

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The identification of atomic vacancy defects in graphene is an important and challenging issue, which involves inhomogeneous spatial randomness and requires high experimental conditions. In this paper, the fingerprints of resonant frequency for atomic vacancy defect identification are provided, based on the database of massive samples. Every possible atomic vacancy defect in the graphene lattice is considered and computed by the finite element model in sequence. Based on the sample database, the histograms of resonant frequency are provided to compare the probability density distributions and

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2

Sozykin, Sergey Anatolevich, Valeriy Petrovich Beskachko, and G. P. Vyatkin. "Atomic Structure and Mechanical Properties of Defective Carbon Nanotube (7,7)." Materials Science Forum 843 (February 2016): 78–84. http://dx.doi.org/10.4028/www.scientific.net/msf.843.78.

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The article presents the results of first-principle modeling of a defectless (7,7) carbon nanotube and (7,7) nanotubes containing single and double vacancy defects, as well as Stone–Wales defects. These types of defects are often found in real nanotubes and affect their properties. We have established that reliable results can be obtained by using models of more than 1.5 nm in length. It turned out that a single vacancy defect has the least influence on Young modulus, and double n type vacancy defect in the most influential. The elongation at break also depends on the defect type and is 30-60%

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3

Jones, Jessica Catharine, and Alex B. F. Martinson. "Site-Selective Atomic Layer Deposition at TiO₂ Defects Via Targeted Dehydration." ECS Meeting Abstracts MA2024-02, no. 30 (2024): 2221. https://doi.org/10.1149/ma2024-02302221mtgabs.

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Minority atomic arrangement (i.e. defects) on surfaces exhibit distinct reactivity which allows for selective surface chemistry exclusively at those sites. We present an atomic layer deposition (ALD)-based technique of site-selective ALD (SS-ALD) targeting undesirable defect sites. Defects on the TiO2 and other oxidized surfaces affect the electronic properties, interfaces, and performance of optoelectronic devices utilizing those interfaces. We present first principles calculations to predict the difference in hydration/hydroxylation of pristine TiO2 terraces and minority atomic configuration

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Schuler, Bruno, Katherine A. Cochrane, Christoph Kastl, et al. "Electrically driven photon emission from individual atomic defects in monolayer WS2." Science Advances 6, no. 38 (2020): eabb5988. http://dx.doi.org/10.1126/sciadv.abb5988.

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Quantum dot–like single-photon sources in transition metal dichalcogenides (TMDs) exhibit appealing quantum optical properties but lack a well-defined atomic structure and are subject to large spectral variability. Here, we demonstrate electrically stimulated photon emission from individual atomic defects in monolayer WS2 and directly correlate the emission with the local atomic and electronic structure. Radiative transitions are locally excited by sequential inelastic electron tunneling from a metallic tip into selected discrete defect states in the WS2 bandgap. Coupling to the optical far fi

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Weber, William J., Fei Gao, Ram Devanathan, Weilin Jiang, and Y. Zhang. "Defects and Ion-Solid Interactions in Silicon Carbide." Materials Science Forum 475-479 (January 2005): 1345–50. http://dx.doi.org/10.4028/www.scientific.net/msf.475-479.1345.

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Atomic-level simulations are used to determine defect production, cascade-overlap effects, and defect migration energies in SiC. Energetic C and Si collision cascades primarily produce single interstitials, mono-vacancies, antisite defects, and small defect clusters, while amorphous clusters are produced within 25% of Au cascades. Cascade overlap results in defect stimulated cluster growth that drives the amorphization process. The good agreement of disordering behavior and changes in volume and elastic modulus obtained computationally and experimentally provides atomic-level interpretation of

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Kim, Honggyu, Yifei Meng, Ji-Hwan Kwon, Jean-Luc Rouviére, and Jian Min Zuo. "Determination of atomic vacancies in InAs/GaSb strained-layer superlattices by atomic strain." IUCrJ 5, no. 1 (2018): 67–72. http://dx.doi.org/10.1107/s2052252517016219.

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Determining vacancy in complex crystals or nanostructures represents an outstanding crystallographic problem that has a large impact on technology, especially for semiconductors, where vacancies introduce defect levels and modify the electronic structure. However, vacancy is hard to locate and its structure is difficult to probe experimentally. Reported here are atomic vacancies in the InAs/GaSb strained-layer superlattice (SLS) determined by atomic-resolution strain mapping at picometre precision. It is shown that cation and anion vacancies in the InAs/GaSb SLS give rise to local lattice rela

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7

Hsu, Julia W. P. "Semiconductor Defect Studies Using Scanning Probes." Microscopy and Microanalysis 6, S2 (2000): 704–5. http://dx.doi.org/10.1017/s1431927600036011.

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Understanding how defects alter physical properties of materials has lead to improvements in materials growth as well as device performance. Transmission electron microscopy (TEM) provides an invaluable tool for structural characterization of defects. Our current knowledge of crystallographic defects, such as dislocations, would not have been possible without TEM. Recently, scanning tunneling microscopy and scanning force microscopy (SFM) have shown the capability of imaging surface defects with atomic or near-atomic resolution in topographic images. What is more important is to gain knowledge

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8

Stemmer, S., G. Duscher, E. M. James, M. Ceh, and N. D. Browning. "Atomic Scale Structure-Property Relationships of Defects and Interfaces in Ceramics." Microscopy and Microanalysis 4, S2 (1998): 556–57. http://dx.doi.org/10.1017/s143192760002290x.

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The evaluation of the two dimensional projected atom column positions around a defect or an interface in an electronic ceramic, as it has been performed in numerous examples by (quantitative) conventional high-resolution electron microscopy (HRTEM), is often not sufficient to relate the electronic properties of the material to the structure of the defect. Information about point defects (vacancies, impurity atoms), and chemistry or bonding changes associated with the defect or interface is also required. Such complete characterization is a necessity for atomic scale interfacial or defect engin

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9

Wang, Qiyu, Zehao Wang, Xiangdong Chen, and Fangwen Sun. "Detecting the vector of nanoscale light field with atomic defect." Chinese Optics Letters 21, no. 7 (2023): 071202. http://dx.doi.org/10.3788/col202321.071202.

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10

Rothe, Karl, Nicolas Néel, and Jörg Kröger. "Unveiling the nature of atomic defects in graphene on a metal surface." Beilstein Journal of Nanotechnology 15 (April 15, 2024): 416–25. http://dx.doi.org/10.3762/bjnano.15.37.

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Low-energy argon ion bombardment of graphene on Ir(111) induces atomic-scale defects at the surface. Using a scanning tunneling microscope, the two smallest defects appear as a depression without discernible interior structure suggesting the presence of vacancy sites in the graphene lattice. With an atomic force microscope, however, only one kind can be identified as a vacancy defect with four missing carbon atoms, while the other kind reveals an intact graphene sheet. Spatially resolved spectroscopy of the differential conductance and the measurement of total-force variations as a function of

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11

Wang, Zhen, Hangwen Guo, Shuai Shao, et al. "Designing antiphase boundaries by atomic control of heterointerfaces." Proceedings of the National Academy of Sciences 115, no. 38 (2018): 9485–90. http://dx.doi.org/10.1073/pnas.1808812115.

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Extended defects are known to have critical influences in achieving desired material performance. However, the nature of extended defect generation is highly elusive due to the presence of multiple nucleation mechanisms with close energetics. A strategy to design extended defects in a simple and clean way is thus highly desirable to advance the understanding of their role, improve material quality, and serve as a unique playground to discover new phenomena. In this work, we report an approach to create planar extended defects—antiphase boundaries (APB) —with well-defined origins via the combin

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Forde, Aaron, Erik Hobbie, and Dmitri Kilin. "Role of Pb2+ Adsorbents on the Opto-Electronic Properties of a CsPbBr3 Nanocrystal: A DFT Study." MRS Advances 4, no. 36 (2019): 1981–88. http://dx.doi.org/10.1557/adv.2019.268.

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ABSTRACTFully inorganic lead halide perovskite nanocrystals (NCs) are of interest for photovoltaic and light emitting devices due to optoelectronic properties. Understanding the surface chemistry of these materials is of importance as surface defects can introduce trap-states which reduce their functionality. Here we use Density Functional Theory (DFT) to model surface defects introduced by Pb2+ on a CsPbBr3 NC atomistic model. Two types of defects are studied: (i) an under-coordinated Pb2+ surface atom and (ii) Pb2+ atomic or molecular adsorbents to the NC surface. From the DFT calculations w

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13

Ziatdinov, Maxim, Ondrej Dyck, Xin Li, et al. "Building and exploring libraries of atomic defects in graphene: Scanning transmission electron and scanning tunneling microscopy study." Science Advances 5, no. 9 (2019): eaaw8989. http://dx.doi.org/10.1126/sciadv.aaw8989.

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The presence and configurations of defects are primary components determining materials functionality. Their population and distribution are often nonergodic and dependent on synthesis history, and therefore rarely amenable to direct theoretical prediction. Here, dynamic electron beam–induced transformations in Si deposited on a graphene monolayer are used to create libraries of possible Si and carbon vacancy defects. Deep learning networks are developed for automated image analysis and recognition of the defects, creating a library of (meta) stable defect configurations. Density functional th

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14

Cho, Philip, Aihua Wood, Krishnamurthy Mahalingam, and Kurt Eyink. "Defect Detection in Atomic Resolution Transmission Electron Microscopy Images Using Machine Learning." Mathematics 9, no. 11 (2021): 1209. http://dx.doi.org/10.3390/math9111209.

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Point defects play a fundamental role in the discovery of new materials due to their strong influence on material properties and behavior. At present, imaging techniques based on transmission electron microscopy (TEM) are widely employed for characterizing point defects in materials. However, current methods for defect detection predominantly involve visual inspection of TEM images, which is laborious and poses difficulties in materials where defect related contrast is weak or ambiguous. Recent efforts to develop machine learning methods for the detection of point defects in TEM images have fo

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15

Matsunaga, Katsuyuki, Teruyasu Mizoguchi, Atsutomo Nakamura, Takahisa Yamamoto, and Yuichi Ikuhara. "First-Principles Calculations of Titanium Dopants in Alumina." Materials Science Forum 475-479 (January 2005): 3095–98. http://dx.doi.org/10.4028/www.scientific.net/msf.475-479.3095.

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First-principles pseudopotential calculations were performed to investigate atomic and electronic structures of titanium (Ti) dopants in alumina (Al2O3). It was found that a substitutional Ti3+ defect induced an extra level occupied by one electron within the band gap of Al2O3. When two or more substitutional Ti3+ defects were located closely to each other, the defect-induced levels exhibited strong bonding interactions, and their formation energies decreased with increasing numbers of Ti3+ defects. This indicates that association and clustering of substitutional Ti3+ defects in Al2O3 can take

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16

Yang, Hongwei, Panpan Ma, Meng Zhang, Lianchun Long, and Qianqian Yang. "Molecular Dynamics Simulation of the Effect of Defect Size on Magnetostrictive Properties of Low-Dimensional Iron Thin Films." Nanomaterials 13, no. 23 (2023): 3009. http://dx.doi.org/10.3390/nano13233009.

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Defects are an inevitable occurrence during the manufacturing and use of ferromagnetic materials, making it crucial to study the microscopic mechanism of magnetostrictive properties of ferromagnetic materials with defects. This paper conducts molecular dynamics simulations on low-dimensional iron thin films containing hole or crack defects, analyzes and compares the impact of defect size on magnetostrictive properties, and investigates the microscopic mechanism of their effects. The results indicate that the saturation magnetostrictive strains of the defect models do not increase monotonically

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17

JIANG, B., J. L. PENG, L. A. BURSILL, and H. WANG. "MICROSTRUCTURE AND PROPERTIES OF FERROELECTRIC Bi4Ti3O12 THIN FILMS." Modern Physics Letters B 13, no. 26 (1999): 933–45. http://dx.doi.org/10.1142/s0217984999001147.

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The film morphology and defect structure of ferroelectric bismuth titanate thin films are studied by high resolution transmission electron microscopy. As-grown and RTA-processed thin films have similar defect structures, consisting of stacking faults and complex intergrowth defect structures. The as-grown specimens prepared at low temperature had smaller particle size with higher density of these defects compared to RTA-processed samples. Detailed atomic structure models for the stacking faults and intergrowth defect structures are proposed and the computer-simulated images are compared with e

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18

Jones, Jessica Catharine, Ethan Kamphaus, Jeffrey R. Guest, Lei Cheng, and Alex B. F. Martinson. "Targeted Dehydration As a Route to Site-Selective Atomic Layer Deposition at TiO₂ Defects." ECS Meeting Abstracts MA2022-02, no. 31 (2022): 1131. http://dx.doi.org/10.1149/ma2022-02311131mtgabs.

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Crystallographic perfection in epitaxial thin film heterostructures can eliminate interface defects that dilute unique properties and reduce device performance. However, the requirement for epitaxial perfection greatly limits the selection of material candidates and deposition processes. Using selective interface reactions (SIRs), an atomic layer deposition (ALD)-based technique, we target transformation of undesirable defect sites at imperfect surfaces. Defects on the TiO2 surface affect the electronic properties, interfaces, and performance of optoelectronic devices that leverage TiO2 interf

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19

Zhou, Wu, Mark P. Oxley, Andrew R. Lupini, Ondrej L. Krivanek, Stephen J. Pennycook, and Juan-Carlos Idrobo. "Single Atom Microscopy." Microscopy and Microanalysis 18, no. 6 (2012): 1342–54. http://dx.doi.org/10.1017/s1431927612013335.

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AbstractWe show that aberration-corrected scanning transmission electron microscopy operating at low accelerating voltages is able to analyze, simultaneously and with single atom resolution and sensitivity, the local atomic configuration, chemical identities, and optical response at point defect sites in monolayer graphene. Sequential fast-scan annular dark-field (ADF) imaging provides direct visualization of point defect diffusion within the graphene lattice, with all atoms clearly resolved and identified via quantitative image analysis. Summing multiple ADF frames of stationary defects produ

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20

Morifuji, Masato. "Theoretical Study on Effect of Defective Connection to Reservoirs in an Atomic-Scale Conductor." Advances in Condensed Matter Physics 2017 (2017): 1–6. http://dx.doi.org/10.1155/2017/2857393.

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We theoretically investigate the effect of a defect at the interface between a conductor and reservoirs in an atomic-scale device. Since fabrication of atomic-scale contacts is a complex task, there could be defects at the interface between the conductor and reservoirs. Such defective contacts will make it difficult to measure currents properly. In this paper, we calculate current-voltage characteristics in two-dimensional devices with a defective connection to reservoirs by using the nonequilibrium Green’s function method. Results show that the magnitude of resistance change depends on the am

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21

Pei, Yicheng, Weilong Yuan, Ning Guo, Yunkai Li, Xiuhai Zhang, and Xingfang Liu. "Multiple-Layer Triangular Defects in 4H-SiC Homoepitaxial Films Grown by Chemical Vapor Deposition." Crystals 13, no. 7 (2023): 1056. http://dx.doi.org/10.3390/cryst13071056.

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In this study, a special triangular defect (TD) was identified on 4H-SiC epitaxial wafers. The morphology and composition characteristics of these special TDs were revealed by Raman, atomic force microscope (AFM), and scanning electron microscope (SEM). Compared to ordinary triangular defects, this defect protruded from the epitaxial layer and exhibited a laminated shape. The study also discussed the effects of several factors, such as C/Si ratio and growth time, on the triangular defects. Through analysis of these results, we developed methods to suppress the triangular defects. This research

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22

Chen, Jun, Gyeonghee Ryu, and Jamie Warner. "Atomic Structure and Dynamics of Defects and Grain Boundaries in 2D Pd2Se3 Monolayers." Microscopy and Microanalysis 26, S2 (2020): 1636–40. http://dx.doi.org/10.1017/s1431927620018802.

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AbstractStructural imperfections of 2D crystals such as point vacancies and grain boundaries (GBs) have considerable impacts on their chemical-physical properties. Here we study the atomic structure and dynamics of defects and GBs in monolayer Pd2Se3 using annular dark field scanning transmission electron microscopy (ADF-STEM). The Pd2Se3 monolayers are reproducibly created by thermally induced phase transformation of few-layered PdSe2 films in an in-situ heating holder in the TEM to promote Se loss. Diverse point vacancies, one-dimensional (1D) defects, GBs and defect ring complexes are direc

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23

ZHANG, S. B. "CATION ANTISITE DEFECTS AND ANTISITE-BASED-DEFECT COMPLEXES IN GaAs." Modern Physics Letters B 04, no. 18 (1990): 1133–36. http://dx.doi.org/10.1142/s0217984990001422.

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Recent theory predicted that the Ga and B antisites in GaAs are bistable. As the Fermi level is lowered towards the valence-band maximum, a structural change from fourfold to threefold coordination will occur. The Ga antisite will undergo an atomic exchange in the presence of an As interstitial.

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24

Iguchi, Hidehiko. "Atomic diffusion mediated by intrinsic point defects in GaAs and AlxGa1−xAs–GaAs superlattices." Journal of Materials Research 6, no. 7 (1991): 1542–52. http://dx.doi.org/10.1557/jmr.1991.1542.

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Point-defect-mediated atomic diffusion in GaAs and AlxGa1−xAs–GaAs superlattices is examined thermodynamically by focusing on activation enthalpy of diffusion. Through a review of available experimental results of impurity diffusion of Si, Zn, and Be, their diffusion phenomena are discussed by taking the characteristics of column-III-site-related point defect, such as Ga vacancy and arsenic-antisite, into consideration. It is suggested that Zn and Be diffusion should be mediated by As-antisite defects. On the other hand, Si diffusion is mediated by either Ga vacancy or As-antisite, depending o

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25

Gao, F., and W. J. Weber. "Atomic-scale simulations of multiple ion–solid interactions and structural evolution in silicon carbide." Journal of Materials Research 17, no. 2 (2002): 259–62. http://dx.doi.org/10.1557/jmr.2002.0035.

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Molecular dynamics (MD) were employed in atomic-level simulations of fundamental damage production processes due to multiple ion–solid collision events in cubic SiC. Isolated collision cascades produce single interstitials, vacancies, antisite defects, and small defect clusters. As the number of cascades (or equivalent dose) increases, the concentration of defects increases, and the collision cascades begin to overlap. The coalescence of defects and clusters with increasing dose is an important mechanism leading to amorphization in SiC and is consistent with the homogeneous amorphization proce

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26

Zhao, Xin-Jing, Hao Hou, Peng-Peng Ding, et al. "Molecular defect-containing bilayer graphene exhibiting brightened luminescence." Science Advances 6, no. 9 (2020): eaay8541. http://dx.doi.org/10.1126/sciadv.aay8541.

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The electronic structure of bilayer graphene can be altered by creating defects in its carbon skeleton. However, the natural defects are generally heterogeneous. On the other hand, rational bottom-up synthesis offers the possibility of building well-defined molecular cutout of defect-containing bilayer graphene, which allows defect-induced modulation with atomic precision. Here, we report the construction of a molecular defect-containing bilayer graphene (MDBG) with an inner cavity by organic synthesis. Single-crystal x-ray diffraction, mass spectrometry, and nuclear magnetic resonance spectro

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27

Biborski, Andrzej, L. Zosiak, and Rafal Abdank-Kozubski. "Triple-Defect B2 Binary Intermetallics: Bragg-Williams Solution and Monte Carlo Simulations." Defect and Diffusion Forum 289-292 (April 2009): 361–68. http://dx.doi.org/10.4028/www.scientific.net/ddf.289-292.361.

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Surprisingly low rate of “order-order” kinetics in stoichiometric NiAl intermetallic known of very high vacancy concentration suggested a specific triple-defect mechanism of ordering/disordering in this system [1]. This mechanism implies a correlation between the concentrations of antisite defects and vacancies; the latters being trapped in triple defects and thus, inactive as atomic migration agents. The process was modelled by means of Monte Carlo (MC) simulations recognised as a powerful tool for such tasks [2], but requiring now the implementation of thermal vacancy thermodynamics. Tempera

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Yudin, Valeriy, and Alexey Taichenachev. "Mass defect effects in atomic clocks." Laser Physics Letters 15, no. 3 (2018): 035703. http://dx.doi.org/10.1088/1612-202x/aa9aa5.

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Kim, Mijin, Xiaojian Wu, Lucy Wang, Abhindev Kizhakke Veetil, and YuHuang Wang. "Programmable DNA Quantum Defects in Carbon Nanotubes." ECS Meeting Abstracts MA2024-01, no. 9 (2024): 884. http://dx.doi.org/10.1149/ma2024-019884mtgabs.

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Atomic defect centers in solid-state systems hold immense potential for many quantum technologies. However, achieving precise, high-quality defects in dense arrays remains a formidable challenge. In this talk, we present a photochemical creation of programmable, defect color center arrays in semiconducting carbon nanotubes The precision defect chemistry is achieved via the strategic substitution of thymine with halogenated uracil in DNA strands that helically wrap around the nanotube and subsequent photochemical triggering of the covalent functionalization. Diverging from guanine-induced sp2 d

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Wang, Fen Ying, Wei Sun, Yan Feng Dai, Yi Wang Chen, Jian Wei Zhao, and Xiao Lin. "Influence of Atomic Defect on the Deformation Properties of Nanowires Subjected to Uniaxial Tension." Advanced Materials Research 873 (December 2013): 139–46. http://dx.doi.org/10.4028/www.scientific.net/amr.873.139.

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Atomic defects play an important role in the brittle deformation of nanowires at low temperatures. With molecular dynamics simulations, we study the influence of vacancy defects on the deformation and breaking behaviors of [10 oriented single-crystal gold nanowires at 50 and 150 K. The size of the nanowire is 10a × 10a × 30a (a stands for lattice constant, 0.408 nm for gold). It is shown that good crystalline structure appears in the whole deformation process, and it is in a brittle way at low temperature. The nanowire breaking behavior is sensitive to atomic vacancies when the atomic vacancy

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Zhang, Zhekun, Yankun Wang, Tianqi Guo, and Pengfei Hu. "The Influence of Defect Engineering on the Electronic Structure of Active Centers on the Catalyst Surface." Catalysts 15, no. 7 (2025): 651. https://doi.org/10.3390/catal15070651.

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Defect engineering has recently emerged as a cutting-edge discipline for precise modulation of electronic structures in nanomaterials, shifting the paradigm in nanoscience from passive ‘inherent defect tolerance’ to proactive ‘defect-controlled design’. The deliberate introduction of defect—including vacancies, dopants, and interfaces—breaks the rigid symmetry of crystalline lattices, enabling new pathways for optimizing catalysis performance. This review systematically summarizes the mechanisms underlying defect-mediated electronic structure at active sites regulation, including (1) reconstru

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Nakatomi, Masashi, and Koichi Yamashita. "A THEORETICAL STUDY OF POINT DEFECTS IN ZIRCONIA – SILICON INTERFACES." International Journal of High Speed Electronics and Systems 16, no. 01 (2006): 389–96. http://dx.doi.org/10.1142/s0129156406003710.

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We present a theoretical study on the point defects in ZrO 2–silicon interfaces using molecular dynamics (MD) calculations. A super-cell model that contains 9 atomic layers of silicon and 9 atomic layers of ZrO 2 was used for the simulation. Three atomic layers containing 17 oxygen atoms, eight silicon atoms, and nine Zr atoms were used to simulate the ZrO 2–silicon interface. We then performed density functional theory (DFT) with plane-wave basis to calculate the interface band structure. Results demonstrate that the stretched Zr – O bonds at the interface would produce some defect levels in

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Zhang, Zhongli, Jinming Zhang, Yushan Ni, Can Wang, Kun Jiang, and Xuedi Ren. "Multiscale Simulation of Surface Defect Influence in Nanoindentation by the Quasi-Continuum Method." Proceedings 2, no. 14 (2018): 1113. http://dx.doi.org/10.3390/iecc_2018-05246.

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Microscopic properties of nanocrystal Aluminum thin film have been simulated using the quasicontinuum method in order to study the surface defect influence in nanoindentation. Various distances between the surface defect and indenter have been taken into account. The results show that as the distance between the pit and indenter increases, the nanohardness increases in a wave pattern associated with a cycle of three atoms, which is closely related to the crystal structure of periodic atoms arrangement on {111} atomic close-packed planes of face-centered cubic metal; when the adjacent distance

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Patel, Ajay M., Nipun Gosai, and Anand Y. Joshi. "A Review on Defects in Carbon Nanotubes." Applied Mechanics and Materials 813-814 (November 2015): 145–50. http://dx.doi.org/10.4028/www.scientific.net/amm.813-814.145.

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Various defects on the CNT wall have been reported, which are formed during the synthesizing process. CNTs have superior properties compared to the traditional engineering materials. However, these properties hold only for the ideal case of carbon nanotubes, where these are made of perfect hexagonal graphite honeycomb lattice of mono-atomic layer thickness. The advantages or disadvantages of the presence of defects in carbon nanotubes depend on their applications. Structural defects may increase the adhesion of other atoms and molecules to carbon nanotubes. It has also been found that the defe

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PENG, QING, JARED CREAN, ALBERT K. DEARDEN, et al. "DEFECT ENGINEERING OF 2D MONATOMIC-LAYER MATERIALS." Modern Physics Letters B 27, no. 23 (2013): 1330017. http://dx.doi.org/10.1142/s0217984913300172.

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Atomic-thick monolayer two-dimensional materials present advantageous properties compared to their bulk counterparts. The properties and behavior of these monolayers can be modified by introducing defects, namely defect engineering. In this paper, we review a group of common two-dimensional crystals, including graphene, graphyne, graphdiyne, graphn-yne, silicene, germanene, hexagonal boron nitride monolayers and MoS2monolayers, focusing on the effect of the defect engineering on these two-dimensional monolayer materials. Defect engineering leads to the discovery of potentially exotic propertie

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Černošek, Zdeněk, Marek Liška, Peter Pelikán, Eva Černošková, Marián Valko, and Miloslav Frumar. "Computer Simulation of Electron Spin Resonance Spectra of Ge25S75and Ge30S70 Bulk Glasses." Collection of Czechoslovak Chemical Communications 62, no. 11 (1997): 1721–29. http://dx.doi.org/10.1135/cccc19971721.

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The electron spin resonance (ESR) spectra of bulk glasses of the chemical composition Ge25S75 and Ge30S70 were measured at liquid nitrogen temperature and subjected to computerized separation. The complex ESR spectra of both glasses were found to represent a superposition of three paramagnetic defect spectra, two with orthorhombic tensors g and one with the axial tensor g. The former two paramagnetic centers can be related to a two-atomic defect of the sulfur-sulfur type, the latter to a germanium-sulfur defect. The experimental results are in a good agreement with the non-dangling bond model

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Pang, Haosheng, Hongfa Wang, Minglin Li, and Chenghui Gao. "Atomic-Scale Friction on Monovacancy-Defective Graphene and Single-Layer Molybdenum-Disulfide by Numerical Analysis." Nanomaterials 10, no. 1 (2020): 87. http://dx.doi.org/10.3390/nano10010087.

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Using numerical simulations, we study the atomic-scale frictional behaviors of monovacancy-defective graphene and single-layer molybdenum-disulfide (SLMoS2) based on the classical Prandtl–Tomlinson (PT) model with a modified interaction potential considering the Schwoebel–Ehrlich barrier. Due to the presence of a monovacancy defect on the surface, the frictional forces were significantly enhanced. The effects of the PT model parameters on the frictional properties of monovacancy-defective graphene and SLMoS2 were analyzed, and it showed that the spring constant of the pulling spring cx is the

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Dyakonov, Vladimir, Hannes Kraus, V. A. Soltamov, et al. "Atomic-Scale Defects in Silicon Carbide for Quantum Sensing Applications." Materials Science Forum 821-823 (June 2015): 355–58. http://dx.doi.org/10.4028/www.scientific.net/msf.821-823.355.

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Atomic-scale defects in silicon carbide exhibit very attractive quantum properties that can be exploited to provide outstanding performance in various sensing applications. Here we provide the results of our studies of the spin-optical properties of the vacancy related defects in SiC. Our studies show that several spin-3/2 defects in silicon carbide crystal are characterized by nearly temperature independent axial crystal fields, which makes these defects very attractive for vector magnetometry. The zero-field splitting of another defect exhibits on contrast a giant thermal shift of 1.1 MHz/K

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Yu, Sheng, Tikaram Neupane, Bagher Tabibi, Qiliang Li, and Felix Jaetae Seo. "Spin-Resolved Visible Optical Spectra and Electronic Characteristics of Defect-Mediated Hexagonal Boron Nitride Monolayer." Crystals 12, no. 7 (2022): 906. http://dx.doi.org/10.3390/cryst12070906.

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Defect-mediated hexagonal boron nitride (hBN) supercells display visible optical spectra and electronic characteristics. The defects in the hBN supercells included atomic vacancy, antisite, antisite vacancy, and the substitution of a foreign atom for boron or nitrogen. The hBN supercells with VB, CB, and NB-VN were characterized by a high electron density of states across the Fermi level, which indicated high conductive electronic characteristics. The hBNs with defects including atomic vacancy, antisite at atomic vacancy, and substitution of a foreign atom for boron or nitride exhibited distin

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Jaworske, D., K. de Groh, G. Podojil, T. McCollum, and J. Anzic. "Leveling Coatings for Reducing Atomic Oxygen Defect Density in Graphite Fiber-Epoxy Composites." Journal of the IEST 37, no. 3 (1994): 26–31. http://dx.doi.org/10.17764/jiet.2.37.3.l4133w17742570j2.

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Pinholes or other defect sites in a protective oxide coating provide pathways for atomic oxygen in low-Earth orbit to reach underlying material. Onc concept for enhancing the lifetime of materials in low-Earth orbit is to apply a leveling coating to the material prior to applying any reflective and protective coatings. Using a surface-tension-leveling coating concept, a low-viscosity epoxy was applied to the surface of several composite coupons. A protective layer of 1000 Å of SiO2 was deposited on top of the leveling coating, and the coupons were exposed to an atomic oxygen environment in a p

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Zhang, Zhongli, Yushan Ni, Jinming Zhang, Can Wang, Kun Jiang, and Xuedi Ren. "Multiscale Simulation of Surface Defects Influence Nanoindentation by a Quasi-Continuum Method." Crystals 8, no. 7 (2018): 291. http://dx.doi.org/10.3390/cryst8070291.

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Microscopic properties of nanocrystal aluminum thin film have been investigated using the quasicontinuum method in order to study the influence of surface defects in nanoindentation. Various distances between the surface defect and indenter have been taken into account. The results show that as the distance between the pit and indenter increases, the nanohardness increases in a wave pattern associated with a cycle of three atoms, which is closely related to the crystal structure of periodic atoms arrangement on {1 1 1} atomic close-packed planes of face-centered cubic metal; when the adjacent

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Stevens Kalceff, M. A. "Detection of Interstitial Molecules in Wide Band Gap Materials Using Cathodoluminescence Microanalysis." Microscopy and Microanalysis 5, S2 (1999): 732–33. http://dx.doi.org/10.1017/s1431927600016986.

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Cathodoluminescence (CL) microanalysis (spectroscopy and microscopy) enables both pre-existing and irradiation induced defects in the bulk and surface defect structure of wide band gap materials (i.e. semiconductors and insulators) to be monitored and characterized with high spatial resolution and sensitivity. The local micro-volume of specimen may be selected for investigation by varying the electron beam parameters. CL micro analytical techniques allow the in situ monitoring of electron irradiation induced defects and the investigation of irradiation induced electromigration of mobile charge

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Vancsó, Péter, Alexandre Mayer, Péter Nemes-Incze, and Géza István Márk. "Wave Packet Dynamical Simulation of Quasiparticle Interferences in 2D Materials." Applied Sciences 11, no. 11 (2021): 4730. http://dx.doi.org/10.3390/app11114730.

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Materials consisting of single- or a few atomic layers have extraordinary physical properties, which are influenced by the structural defects. We present two calculation methods based on wave packet (WP) dynamics, where we compute the scattering of quasiparticle WPs on localized defects. The methods are tested on a graphene sheet: (1) We describe the perfect crystal lattice and the electronic structure by a local atomic pseudopotential, then calculate the Bloch eigenstates and build a localized WP from these states. The defect is represented by a local potential, then we compute the scattering

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Ju, Boyu, Yubo Zhu, Wenshu Yang, et al. "Effect of Defects and Oxidation on CNT–Copper Interface: First-Principles Calculation and Experiment." Materials 16, no. 21 (2023): 6845. http://dx.doi.org/10.3390/ma16216845.

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In this paper, the effects of carbon nanotube defects and a copper surface oxide layer on a carbon nanotube–copper interface were studied via first-principles. A defect-free CNT-Cu interface, Stone–Wales defect CNT-Cu interface, single-hole and double-hole defect CNT-Cu interface, and Cu2O-Cu interface were simulated and calculated. By simulating the differential charge density, atomic population, bond population and density of states of the interface model, the effects of various defects on the interface bonding and electrical conductivity of the composites during the preparation of the CNT-r

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Gao, Tiange, Xiaoyang Xiao, Zhenliang Dong, et al. "Application of Defect Engineering via ALD in Supercapacitors." Batteries 10, no. 12 (2024): 438. https://doi.org/10.3390/batteries10120438.

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Supercapacitors are a kind of energy storage device that lie between traditional capacitors and batteries, characterized by high power density, long cycle life, and rapid charging and discharging capabilities. The energy storage mechanism of supercapacitors mainly includes electrical double-layer capacitance and pseudocapacitance. In addition to constructing multi-level pore structures to increase the specific surface area of electrode materials, defect engineering is essential for enhancing electrochemical active sites and achieving additional extrinsic pseudocapacitance. Therefore, developin

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Chen, Gong, Shuai Wu, Chong Qian, and Xiaoming Dou. "Application of the sparse decomposition algorithm in the film defect denoising." Modern Physics Letters B 32, no. 34n36 (2018): 1840117. http://dx.doi.org/10.1142/s0217984918401176.

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This paper aims to extract the exact defect characteristics of the thin film surface of the lithium battery by sparse decomposition algorithm. An appropriate atomic function was selected and the sparse decomposition iteration was conducted on the defect images in the overcomplete dictionary. This value from observation method was taken as the empirical value and applied as the iteration termination condition of the sparse decomposition. Then, the denoised defect images were obtained. The results reveal that the sparse decomposition has a far superior denoising performance to that of the median

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Zhou, Yaoting, Shaoxiong Wang, Jiayi Chen, Yifei Hu, Zhongxiao Xu, and Heng Shen. "A universal algorithm for defect-free atomic array with arbitrary periodic geometries [Invited]." Chinese Optics Letters 21, no. 11 (2023): 110010. http://dx.doi.org/10.3788/col202321.110010.

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Sdoeung, Sayleap, Kohei Sasaki, Katsumi Kawasaki, Jun Hirabayashi, Akito Kuramata та Makoto Kasu. "Probe-induced surface defects: Origin of leakage current in halide vapor-phase epitaxial (001) β-Ga₂O₃ Schottky barrier diodes". Applied Physics Letters 120, № 9 (2022): 092101. http://dx.doi.org/10.1063/5.0085057.

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The elimination of killer defects, which are responsible for the reverse leakage current and breakdown at low voltage in β-gallium oxide (β-Ga2O3) Schottky barrier diodes (SBDs), is crucial for the commercialization of the power devices. We found probe-induced surface defects, which act as a reverse leakage current path in β-Ga2O3 SBDs. Each defect corresponds to a reverse leakage current of −0.725 [Formula: see text]A at a reverse bias of −140 V. These defects are wrinkle shaped, which consists of a pair of the convex and concave structures, as observed by atomic force microscopy. The residua

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Al-Zubi, Ali, Gustav Bihlmayer, and Stefan Blügel. "Electronic Structure of Oxygen-Deficient SrTiO3 and Sr2TiO4." Crystals 9, no. 11 (2019): 580. http://dx.doi.org/10.3390/cryst9110580.

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The conductive behavior of the perovskite SrTiO 3 is strongly influenced by the presence of oxygen vacancies in this material, therefore the identification of such defects with spectroscopic methods is of high importance. We use density functional theory to characterize the defect-induced states in SrTiO 3 and Sr 2 TiO 4 . Their signatures at the surface, the visibility for scanning tunneling spectroscopy and locally conductive atomic force microscopy, and the core-level shifts observed on Ti atoms in the vicinity of the defect are studied. In particular, we find that the exact location of the

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Németh, Péter, István Dódony, Mihály Pósfai, and Peter R. Buseck. "Complex Defect in Pyrite and Its Structure Model Derived from Geometric Phase Analysis." Microscopy and Microanalysis 19, no. 5 (2013): 1303–7. http://dx.doi.org/10.1017/s1431927613001839.

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AbstractNew methods for defect analysis can lead to improved interpretation of experimental data and thus better understanding of material properties. Although transmission electron microscopy (TEM) has been used to study defects for many decades, interpretive ambiguities can arise for cases that seem simple or even trivial. Using geometric phase analysis (GPA), an image processing procedure, we show that an apparent simple line defect in pyrite has an entirely different character. It appears to be a b = ½[100] edge dislocation as viewed in a [001] high-resolution TEM (HRTEM) image, but the me

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