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Journal articles on the topic 'Vacancy-ordered perovskites'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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1

Murugan, Santhosh, and Eun-Cheol Lee. "Recent Advances in the Synthesis and Application of Vacancy-Ordered Halide Double Perovskite Materials for Solar Cells: A Promising Alternative to Lead-Based Perovskites." Materials 16, no. 15 (2023): 5275. http://dx.doi.org/10.3390/ma16155275.

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Lead-based halide perovskite materials are being developed as efficient light-absorbing materials for use in perovskite solar cells (PSCs). PSCs have shown remarkable progress in power conversion efficiency, increasing from 3.80% to more than 25% within a decade, showcasing their potential as a promising renewable energy technology. Although PSCs have many benefits, including a high light absorption coefficient, the ability to tune band gap, and a long charge diffusion length, the poor stability and the toxicity of lead represent a significant disadvantage for commercialization. To address thi

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2

Maughan, Annalise E., Arnold A. Paecklar, and James R. Neilson. "Bond valences and anharmonicity in vacancy-ordered double perovskite halides." Journal of Materials Chemistry C 6, no. 44 (2018): 12095–104. http://dx.doi.org/10.1039/c8tc03527j.

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3

Amjad, Akfeen, Samina Qamar, Chengchen Zhao, Kalsoom Fatima, Muhammad Sultan, and Zareen Akhter. "Numerical simulation of lead-free vacancy ordered Cs₂PtI₆ based perovskite solar cell using SCAPS-1D." RSC Advances 13, no. 33 (2023): 23211–22. http://dx.doi.org/10.1039/d3ra04176j.

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4

Mala, Maruthi, Tamilselvan Appadurai, and Aravind Kumar Chandiran. "Structural distortion induced broad emission in vacancy-ordered halide triple perovskites." Dalton Transactions 51, no. 7 (2022): 2789–97. http://dx.doi.org/10.1039/d1dt03474j.

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This paper reports the role of distortion in vacancy-ordered halide perovskites in photoluminescence properties. The mixture of trivalent sites in Cs2SbxBi2−xX6 leads to the creation of distortion leading to enhanced photoluminescence.

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5

Rahman, Md Ferdous, Abu Saiyed, Md Faruk Hossain, et al. "First-principles investigation and photovoltaic assessment of Cs₂SnZ₆ (Z = Cl, Br, I) lead-free perovskites for future solar technologies." RSC Advances 15, no. 32 (2025): 26515–36. https://doi.org/10.1039/d5ra03487f.

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This study explores the structural, electronic, optical, and photovoltaic properties of lead-free vacancy-ordered perovskites Cs2SnZ6 (Z = Cl, Br, I) via first-principles and device-level methods for next-generation solar energy applications.

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6

Chen, Wen, Gang Liu, Chao Dong, et al. "Investigation of Vacancy-Ordered Double Perovskite Halides A2Sn1−xTixY6 (A = K, Rb, Cs; Y = Cl, Br, I): Promising Materials for Photovoltaic Applications." Nanomaterials 13, no. 20 (2023): 2744. http://dx.doi.org/10.3390/nano13202744.

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In the present study, the structural, mechanical, electronic and optical properties of all-inorganic vacancy-ordered double perovskites A2Sn1−xTixY6 (A = K, Rb, Cs; Y = Cl, Br, I) are explored by density functional theory. The structural and thermodynamic stabilities are confirmed by the tolerance factor and negative formation energy. Moreover, by doping Ti ions into vacancy-ordered double perovskite A2SnY6, the effect of Ti doping on the electronic and optical properties was investigated in detail. Then, according to the requirement of practical applications in photovoltaics, the optimal conc

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7

Gray, Matthew B., Jackson D. Majher, Noah P. Holzapfel, and Patrick M. Woodward. "Exploring the Stability of Mixed-Halide Vacancy-Ordered Quadruple Perovskites." Chemistry of Materials 33, no. 6 (2021): 2165–72. http://dx.doi.org/10.1021/acs.chemmater.0c04951.

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8

Maughan, Annalise E., Alex M. Ganose, Andrew M. Candia, Juliette T. Granger, David O. Scanlon, and James R. Neilson. "Anharmonicity and Octahedral Tilting in Hybrid Vacancy-Ordered Double Perovskites." Chemistry of Materials 30, no. 2 (2017): 472–83. http://dx.doi.org/10.1021/acs.chemmater.7b04516.

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9

Hodgkins, Taylor L., Christopher N. Savory, Kelsey K. Bass, et al. "Anionic order and band gap engineering in vacancy ordered triple perovskites." Chemical Communications 55, no. 21 (2019): 3164–67. http://dx.doi.org/10.1039/c8cc09947b.

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10

Lin, Yang‐Peng, Bing Xia, Sanlue Hu, et al. "Reversible Release and Fixation of Bromine in Vacancy‐Ordered Bromide Perovskites." ENERGY & ENVIRONMENTAL MATERIALS 3, no. 4 (2020): 535–40. http://dx.doi.org/10.1002/eem2.12082.

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11

Liga, Shanti Maria, Sean R. Kavanagh, Aron Walsh, David O. Scanlon, and Gerasimos Konstantatos. "Mixed-Cation Vacancy-Ordered Perovskites (Cs2Ti1-x Sn x X6; X = I or Br): Low-Temperature Miscibility, Additivity, and Tunable Stability." Journal of Physical Chemistry C 127, no. 43 (2023): 1399–21409. https://doi.org/10.1021/acs.jpcc.3c05204.

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Lead toxicity and poor stability under operating conditions are major drawbacks that impede the widespread commercialization of metal-halide perovskite solar cells. Ti(IV) has been considered as an alternative species to replace Pb(II) because it is relatively nontoxic and abundant and its perovskite-like compounds have demonstrated promising performance when applied in solar cells (eta > 3%), photocatalysts, and nonlinear optical applications. Yet, Ti(IV) perovskites show instability in air, hindering their use. On the other hand, Sn(IV) has a similar cationic radius to Ti(IV), adopting th

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12

Grandhi, G., Anastasia Matuhina, Maning Liu, et al. "Lead-Free Cesium Titanium Bromide Double Perovskite Nanocrystals." Nanomaterials 11, no. 6 (2021): 1458. http://dx.doi.org/10.3390/nano11061458.

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Double perovskites are a promising family of lead-free materials that not only replace lead but also enable new optoelectronic applications beyond photovoltaics. Recently, a titanium (Ti)-based vacancy-ordered double perovskite, Cs2TiBr6, has been reported as an example of truly sustainable and earth-abundant perovskite with controversial results in terms of photoluminescence and environmental stability. Our work looks at this material from a new perspective, i.e., at the nanoscale. We demonstrate the first colloidal synthesis of Cs2TiX6 nanocrystals (X = Br, Cl) and observe tunable morphology

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13

Alsalmi, O., and M. Rashid. "Study of structural, mechanical, thermal, and electronic structure properties of A2SnCl6 (A = Cs, Rb) perovskites for energy generation applications." Journal of Ovonic Research 20, no. 4 (2024): 537–49. http://dx.doi.org/10.15251/jor.2024.204.537.

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The structural, mechanical, thermal, and electronic structure properties of lead-free vacancy-ordered perovskites A2SnCl6 (A = Cs, Rb) were investigated by first-principles calculations under pressure in the DFT framework. DFT is used to study the effect of pressure (0–40 GPa) on these properties of A2SnCl6 (A = Cs, Rb) perovskites. The mechanical parameters show that these two perovskites in nature are mechanically stable, anisotropic, and ductile. It is shown that, as pressure increases, the electronic band gap of Cs2SnCl6 and Rb2SnCl6 increases from 3.495 eV to 4.958 eV and 3.446 eV to 4.72

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14

Aslam, Sameen, Sunila Bakhsh, Yushamdan Yusof, Mohd Yusri Abd Rahman, Abdul Razak Ibrahim, and Siti Azrah Mohamad Samsuri. "Structural and optical properties of vacancy-ordered double halide perovskites, Cs2TiI6 films." Materials Science and Engineering: B 296 (October 2023): 116645. http://dx.doi.org/10.1016/j.mseb.2023.116645.

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15

Laakmann, Jochen, Christian Hartig, and Heinrich Mecking. "Point defects, precipitates and the strength anomaly in ordered Fe–Al alloys." International Journal of Materials Research 94, no. 5 (2003): 526–31. http://dx.doi.org/10.1515/ijmr-2003-0093.

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Abstract The strength of B2-ordered Fe60Al40 has been investigated with respect to the influence of vacancies and interstitial impurities. Preconditioned states with different ratios of the concentration of vacancies and interstitial impurities have been established, which then were recovered by subsequent annealing treatments. The evolution of the recovered states with temperature has been monitored by measuring the strength (ultra-microhardness) at room temperature as a function of the annealing temperature. The observed dependencies are discussed on the basis of the resistance of vacancies

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16

Suescun, Leopoldo, Joke Hadermann, and Bogdan Dabrowski. "HR-TEM study of oxygen vacancy ordered Sr4+nMn4+nO10+3n compounds." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C942. http://dx.doi.org/10.1107/s2053273314090573.

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The study of oxygen vacancy ordering in the LaxSr1-xMnOy system has shown a strong correlation between Mn formal valence and coordination to oxygen. The Mn2+ was found forming octahedra (Oc) and tetrahedra (Te), Mn3+ octahedra and pyramids (Py) and Mn4+ only octahedra. This tendency was derived from the presence of three kinds of vacancy orderings in the system. For y>2.5 and the average Mnm+ charge of 2<m<3 (x>0.5), brownmillerite-type structures are found with Mn2+/3+ Oc and Mn2+ Te. [1] For 3<m<4 (x<0.5) structures of the homologous Sr4+nMn4+nO10+3n –type series are fou

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17

Cui, Yuqiong, Xiaofeng Wang, Xiaolin Chen, Yufeng Wen, and Shuai Zhao. "ns2-containing vacancy-ordered double perovskites for optoelectronic applications: A first-principles investigation." Solid State Communications 337 (October 2021): 114462. http://dx.doi.org/10.1016/j.ssc.2021.114462.

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18

Arevalo-Lopez, Angel M., Bing Liang, Mark S. Senn, Claire Murray, Chiu Tang та J. Paul Attfield. "Hard–soft synthesis of a new series of vacancy-ordered perovskites, CaCrO3−δ". J. Mater. Chem. C 2, № 44 (2014): 9364–67. http://dx.doi.org/10.1039/c4tc01808g.

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19

Bennett, Caleb J., and Brendan J. Kennedy. "Hydration-dependent structural phase transitions and magnetism of platinum vacancy-ordered double perovskites." Acta Crystallographica Section A Foundations and Advances 79, a2 (2023): C906. http://dx.doi.org/10.1107/s2053273323087156.

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20

Cucco, Bruno, Gaelle Bouder, Laurent Pedesseau, et al. "Electronic structure and stability of Cs2TiX6 and Cs2ZrX6 (X = Br, I) vacancy ordered double perovskites." Appl. Phys. Lett. 119 (October 22, 2021): 181903. https://doi.org/10.1063/5.0070104.

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Vacancy ordered halide perovskites have been extensively investigated as promising lead-free alternatives to halide perovskites for various opto-electronic applications. Among these, Cs<sub>2</sub>TiBr<sub>6</sub> has been reported as a stable absorber with interesting electronic and optical properties, such as a bandgap in the visible, and long carrier diffusion lengths. Yet, a thorough theoretical analysis of the exhibited properties is still missing in order to further assess its application potential from a material's design point of view. In this Letter, we perform a detailed analysis

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21

Moiz, Syed Abdul, Saud Abdulaziz Albadwani, and Mohammed Saleh Alshaikh. "Towards Highly Efficient Cesium Titanium Halide Based Lead-Free Double Perovskites Solar Cell by Optimizing the Interface Layers." Nanomaterials 12, no. 19 (2022): 3435. http://dx.doi.org/10.3390/nano12193435.

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Lead halide perovskites are the most promising compared to the other recently discovered photovoltaic materials, but despite their enormous potential, these materials are facing some serious concerns regarding lead-based toxicity. Among many lead-free perovskites, the vacancy-ordered double perovskite cesium titanium halide family (Cs2TiX6, X = Cl, Br, I) is very popular and heavily investigated and reported on. The main objective of this study is to design and compare an efficient cesium titanium halide-based solar cell that can be used as an alternative to lead-based perovskite solar cells.

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22

Ali, Md Hazrat, Pritish Haldera Md Siam Hossain, Julian Pretom Biswas, et al. "A study on pseudo-potential effect, electronic structure, aquatic toxicity, and optical properties of perovskites solar cell of Cs2NiCl6, Cs2NiBr6, and Cs2PtBr6: Through DFT methods." Current Chemistry Letters 12, no. 3 (2023): 557–66. http://dx.doi.org/10.5267/j.ccl.2023.2.007.

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The main impediment to practical application is the toxicity of lead ions in halide perovskite absorbing materials. Computing tools based on density functional theory (DFT) were used to predict the intrinsic properties of potential for double perovskites to be effective and suitable for optoelectronic applications, replacing the conventional lead halide perovskites with environmentally friendly elements. The Generalized Gradient Approximation (GGA) with Perdew-Burke-Ernzerhof (PBE) functional was used to screen homovalent alternatives for B and X-site ions in vacancy-ordered double perovskite

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23

Zhao, Shuai, and Chunfeng Lan. "Density functional study on electronic properties of transition metal-based vacancy-ordered halide perovskites." Chemical Physics Letters 759 (November 2020): 138053. http://dx.doi.org/10.1016/j.cplett.2020.138053.

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24

Li, Cheng, Cheng Luo, Wei Zhou, Ruiling Zhang, Daoyuan Zheng, and Peigeng Han. "Highly efficient emission in lead-free inorganic vacancy-ordered Sb-Bi-alloyed halide quadruple perovskites." Chemical Physics Letters 795 (May 2022): 139536. http://dx.doi.org/10.1016/j.cplett.2022.139536.

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25

Alhodaib, Aiyeshah. "Study of vacancy ordered double perovskites In2PtX6 (X = Cl, Br, I) for solar cells and renewable energy, alternative of hybrid perovskites." Journal of Solid State Chemistry 309 (May 2022): 123015. http://dx.doi.org/10.1016/j.jssc.2022.123015.

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26

Yang, Tao, John B. Claridge, and Matthew J. Rosseinsky. "1:1:1 Triple-Cation B-Site-Ordered and Oxygen-Deficient Perovskite Ca4GaNbO8: A Member of a Family of Anion-Vacancy-Based Cation-Ordered Complex Perovskites." Inorganic Chemistry 52, no. 7 (2013): 3795–802. http://dx.doi.org/10.1021/ic302414u.

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27

Al-Muhimeed, Tahani I. "Lead-free vacancy ordered double perovskites In2Pd (Br/I)6 for solar cells, and thermoelectric applications." Materials Science in Semiconductor Processing 146 (August 2022): 106642. http://dx.doi.org/10.1016/j.mssp.2022.106642.

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28

Yasir, M. Ammar, Ghulam M. Mustafa, M. Adil Ameer, N. A. Noor, Sohail Mumtaz, and Ihab Mohamed Moussa. "Tunability of half metallicity and thermoelectric indicators in Na2TaX6 (X = Cl, Br) vacancy ordered double perovskites." Materials Science and Engineering: B 311 (January 2025): 117830. http://dx.doi.org/10.1016/j.mseb.2024.117830.

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29

Yoo, Bowon, Alex Aziz, Dibyajyoti Ghosh, et al. "Structural, Electronic, and Optical Properties of the Vacancy-Ordered Bismuth–Antimony Perovskites (CH3NH3)3(Bi1–xSbx)2I9." Journal of Physical Chemistry C 125, no. 17 (2021): 8938–46. http://dx.doi.org/10.1021/acs.jpcc.0c10925.

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30

Han, Chuanzhou, Guoqi Ji, Sanlue Hu, et al. "B-Site Columnar-Ordered Halide Double Perovskites A2B(II)′0.5B(II)X5 with B(II)′/Vacancy Disordering." Chemistry of Materials 33, no. 17 (2021): 7106–12. http://dx.doi.org/10.1021/acs.chemmater.1c02523.

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31

Cho, Hanbyeol, Yeonghun Yun, Won Chang Choi, In Sun Cho, and Sangwook Lee. "Structural, optical, and electrical properties of tin iodide-based vacancy-ordered-double perovskites synthesized via mechanochemical reaction." Ceramics International 48, no. 3 (2022): 3368–73. http://dx.doi.org/10.1016/j.ceramint.2021.10.112.

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32

Wang, Zi-Yan, Yi Chen, Chongyang Zhang, et al. "Electronic Structure and Optical Properties of Vacancy-Ordered Double Perovskites Cs2Pd BrxCl6–x by First-Principles Calculation." Journal of Physical Chemistry C 124, no. 24 (2020): 13310–15. http://dx.doi.org/10.1021/acs.jpcc.0c00137.

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33

Arévalo-López, Angel M., Falak Sher, James Farnham, Adam J. Watson, and J. Paul Attfield. "Cation, Vacancy, and Spin Ordered 15R-Superstructures in Sr(Cr1-xFex)O3-y(0.4 ≤x≤ 0.6) Perovskites." Chemistry of Materials 25, no. 11 (2013): 2346–51. http://dx.doi.org/10.1021/cm401062u.

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34

Mahmood, Q., Taharh Zelai, Ghazanfar Nazir, et al. "First principles study of electronic, optical, and thermoelectric properties of K₂Pd (Cl/Br)₆ for solar cells and renewable energy." Physica Scripta 97, no. 3 (2022): 035803. http://dx.doi.org/10.1088/1402-4896/ac4ed3.

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Abstract The vacancy-ordered double perovskites are extensively studied for solar cells and thermoelectric characteristics. Herein, the electronic, mechanical, optical, and transport characteristics of K2Pd(Cl/Br)6 are addressed comprehensively. The structural, and dynamic stabilities are confirmed by tolerance factors (0.93, 0.95) and the positive frequencies of phonon band structures. The criteria for mechanical stability and elastic parameters ensure their stable, anisotropic, and ductile nature. The computation of band structures (BS) and density of states (DOS) show band gaps 2.0 eV, and

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35

Yang, Tao, John B. Claridge, and Matthew J. Rosseinsky. "ChemInform Abstract: 1:1:1 Triple-Cation B-Site-Ordered and Oxygen-Deficient Perovskite Ca4GaNbO8: A Member of a Family of Anion-Vacancy-Based Cation-Ordered Complex Perovskites." ChemInform 44, no. 23 (2013): no. http://dx.doi.org/10.1002/chin.201323003.

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36

Zhao, Xian-Hao, Xiao-Nan Wei, Tian-Yu Tang, et al. "First-principles study on the structural, electronic and optical properties of vacancy-ordered double perovskites Cs2PtI6 and Rb2PtI6." Optical Materials 114 (April 2021): 110952. http://dx.doi.org/10.1016/j.optmat.2021.110952.

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37

Ali, Malak Azmat, Sajad Ahmad Dar, Abeer A. AlObaid, et al. "Appealing perspectives of structural, electronic, mechanical, and thermoelectric properties of Tl2(Se, Te)Cl6 vacancy-ordered double perovskites." Journal of Physics and Chemistry of Solids 159 (December 2021): 110258. http://dx.doi.org/10.1016/j.jpcs.2021.110258.

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38

Kristian Pingak, Redi, Amine Harbi, Soukaina Bouhmaidi, et al. "Vacancy-ordered CsRbGeCl6 and CsRbGeBr6 perovskites as new promising non-toxic materials for photovoltaic applications: A DFT investigation." Chemical Physics 584 (August 2024): 112348. http://dx.doi.org/10.1016/j.chemphys.2024.112348.

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39

Saad H․-E․, M. Musa, and B. O. Alsobhi. "Theoretical study of vacancy-ordered rubidium double perovskites (Rb2VBr6, Rb2CrBr6, and Rb2MnBr6) for spintronics, optoelectronics and thermoelectronics applications." Physics Letters A 535 (March 2025): 130276. https://doi.org/10.1016/j.physleta.2025.130276.

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40

Hua, Howard, and Xuan Luo. "Pressure induced electronic and optical responses of vacancy-ordered double perovskites Cs₂BX₆ (B = Zr, Pd, Sn; X = Cl, Br, I)." Physica Scripta, October 3, 2023. http://dx.doi.org/10.1088/1402-4896/acff8f.

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Abstract Due to the toxicity and instability of lead-containing perovskites, high-performance lead-free perovskite attracts considerable attention. Lead-free vacancy-ordered double perovskites (VODP) emerge as environmentally friendly and efficient solutions as lead-containing solar cell substitutes. In this study, electronic properties of vacancy-ordered double perovskites Cs2BX6 (B = Zr, Pd, Sn; X = Cl, Br, I) under high pressure are investigated using first-principles methods. Semiconductors with bandgaps between 1.1 to 1.6 eV are considered for application. Our results show Cs2PdCl6 giving

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41

Liu, Yuhan, Zizhen Chen, Jeremy Karl Cockcroft, et al. "Phase transitions and optical properties of the trigonal perovskite (CH3NH3)2TeCl6." Journal of Materials Chemistry C, 2022. http://dx.doi.org/10.1039/d2tc02372e.

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Vacancy-ordered double perovskites A2BX6 are attracting attention due to the isolated octahedra making them an ideal playground for studying perovskite structure-property relationships. MA2TeCl6 single crystals have been successfully grown from...

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42

Jia, Xinhui, Hechun Jiang, Xi Chong, et al. "A novel co-substituting strategy for the design, growth, and optoelectronic performance optimization of Cs₂ZrCl₆: Ce, Li single crystal." Journal of Materials Chemistry C, 2025. https://doi.org/10.1039/d4tc04500a.

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Zero-dimensional metal halide perovskites have been widely sought after due to their easy synthesis, tunable structure, and excellent optoelectronic properties. Among them, Cs2ZrCl6 is a lead-free vacancy-ordered perovskite with environmentally...

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43

Phani Chandra, Neelam Venkata, Muhammed Hamdan, and Aravind Kumar Chandiran. "Stable Cs₂ReX₆ (X – Cl, Br) Vacancy-Ordered Perovskites for Solar Water Splitting." Sustainable Energy & Fuels, 2023. http://dx.doi.org/10.1039/d2se01281b.

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44

Soares, Cássio C. S., Juan Simon Rodriguez Hernandez, Mayra Alexandra AP Padrón Gómez, et al. "Strong Electron-Phonon Coupling in Vacancy-Ordered Cs2SnBr6 Double Perovskite." Journal of Materials Chemistry C, 2024. http://dx.doi.org/10.1039/d4tc01818d.

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Vacancy-ordered double perovskites (VODPs), such as Cs2SnBr6, are emerging as eco-friendly and stable alternatives to lead halide perovskites (LHPs). Recently, Cs2SnBr6 functionalities have been explored for application in light-emitting diodes....

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45

Tan, Chao, Weilong Liu, Wenzhuo Li, et al. "Deep Trap State Emission in Vacancy-Ordered Double Perovskite Cs₂SnCl₆ Microcrystals." Journal of Materials Chemistry C, 2025. https://doi.org/10.1039/d5tc00003c.

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Appropriately doped lead-free double perovskites (LFDPs) or vacancy-ordered double perovskites (VODPs) exhibit efficient and stable white-light emission via self-trapped excitons (STEs), and therefore hold significant potential for applications in lighting...

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46

Wang, Liangling, Jieqi Wang, Xiaojun Cui, and Carsten Ronning. "Advances in Halide Perovskites for Photon Radiation Detectors." Advanced Materials Technologies, June 18, 2025. https://doi.org/10.1002/admt.202500264.

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AbstractHalide perovskites possess remarkable properties, including a tunable bandgap, cost‐effective solution‐based synthesis, defect tolerance, and strong X‐ray stopping power, making them highly promising for next‐generation ionizing radiation detectors. Their exceptional sensitivity and ability to operate at low dose rates attract significant research interest. Moreover, the structural flexibility and diverse chemical compositions of halide perovskites provide distinct advantages over conventional inorganic scintillators, allowing for enhanced optimization of scintillation performance. In

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47

Liu, Yang, Ye Wu, Anastasiia Sokolova, et al. "Photoluminescence of Te‐Doped Double Perovskite Cs₂ZrCl₆ Nanocrystals Versus Bulk: Insights From Temperature‐Dependent Spectroscopy." Small, April 24, 2025. https://doi.org/10.1002/smll.202501342.

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AbstractAlthough bulk crystals of lead‐free vacancy‐ordered double perovskites demonstrated a highly efficient emission, their nanocrystals (NCs) counterparts exhibit inferior optical performance. To understand the reasons behind this phenomenon, Cs2ZrCl6:Te4+ double perovskite NCs are synthesized, and their optical properties are compared with their bulk powders. Temperature‐dependent spectroscopy revealed that the NCs sustain a thermal sensitization of the intermediate trap state, which is located between the self‐trapped state of the host (Cs2ZrCl6) and the triplet states of the dopant (Te4

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48

Liu, Yongsi, Junjie Zhou, Yinglin Guan, et al. "Atomic insights into the optoelectronic properties of vacancy-ordered double perovskite halide semiconductors." Applied Physics Letters 124, no. 4 (2024). http://dx.doi.org/10.1063/5.0179731.

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Vacancy-ordered halide perovskite Cs2BX6 semiconductors are attracting an increasing level of interest for optoelectronic applications due to their high chemical stability and unique light emission properties. Here, we performed first-principles calculations to determine the energy positions and atomic orbital hybridization features of band edge states in Cs2BX6 (B = Ge, Sn, Te, Ti, Zr, Hf; X = Cl, Br, I). Our results revealed that all the Cs2BX6 perovskites, except for Cs2TeX6, have direct bandgaps at the Γ point. The indirect bandgaps of Cs2TeX6 originate from the symmetry-forbidden Te p–X p

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Chen, Xingyu, Jiali Zhou, Jun Luo, Jiawei Zhang, Pengfei Qiu, and Xun Shi. "Ultralow Thermal Conductivity in Vacancy‐Ordered Halide Perovskite Cs₃Bi₂Br₉ with Strong Anharmonicity and Wave‐Like Tunneling of Low‐Energy Phonons." Small, August 2, 2024. http://dx.doi.org/10.1002/smll.202405276.

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Abstract:

AbstractHalide perovskites are of great interest due to their exceptional optical and optoelectronic properties. However, thermal conductivity of many halide perovskites remains unexplored. In this study, an ultralow lattice thermal conductivity κL (0.24 W m−1 K−1 at 300 K) is reported and its weak temperature dependence (≈T−0.27) in an all‐inorganic vacancy‐ordered halide perovskite, Cs3Bi2Br9. The intrinsically ultralow κL can be attributed to the soft low‐lying phonon modes with strong anharmonicity, which have been revealed by combining experimental heat capacity and Raman spectroscopy mea

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Wang, Zeping, Dandan Huang, Yi Liu, et al. "Vacancy Effect on the Luminescent and Water Responsive Properties of Vacancy‐ordered Double Perovskite Derivatives." Angewandte Chemie International Edition, August 13, 2024. http://dx.doi.org/10.1002/anie.202412346.

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Abstract:

Vacancy‐ordered perovskites and derivatives represent an important subclass of hybrid metal halides with promise in applications including light emitting devices and photovoltaics. Understanding the vacancy‐property relationship is crucial for designing related task‐specific materials, yet research in this field remains sporadic. For the first time, we use the Connolly surface to quantitatively calculate the volume of vacancy (V□, □ = vacancy) in vacancy‐ordered double perovskite derivatives (VDPDs). A relationship between void fraction and the structure, photoluminescent properties and humidi

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