Thermodynamic, optical, and morphological studies of the Cs2AgBiX6 double perovskites (X = Cl, Br, and I): Insights from DFT study

chrafih, Younes; Al-Hattab, Mohamed; Rahmani, Khalid

doi:10.1016/j.jallcom.2023.170650

Title: Thermodynamic, optical, and morphological studies of the Cs2AgBiX6 double perovskites (X = Cl, Br, and I): Insights from DFT study

Journal Article · 30 September 2023 · Journal of Alloys and Compounds

DOI: https://doi.org/10.1016/j.jallcom.2023.170650 · OSTI ID:2205407

chrafih, Younes;

; Rahmani, Khalid

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Sponsoring Organization:: USDOE Office of Science (SC), High Energy Physics (HEP)

OSTI ID:: 2205407

Journal Information:: Journal of Alloys and Compounds, Journal Name: Journal of Alloys and Compounds Journal Issue: C Vol. 960; ISSN 0925-8388

Publisher:: ElsevierCopyright Statement

Country of Publication:: Netherlands

Language:: English

References (45)

Lead-Free Halide Double Perovskites via Heterovalent Substitution of Noble Metals Volonakis, George; Filip, Marina R.; Haghighirad, Amir Abbas The Journal of Physical Chemistry Letters, Vol. 7, Issue 7 https://doi.org/10.1021/acs.jpclett.6b00376	journal	March 2016
Electronic structure, stability, photocatalytic and optical properties of new lead-free double perovskites Tl2PtX6 (X = Cl, Br) for light-harvesting applications Khandy, Shakeel Ahmad; Islam, Ishtihadah; Kaur, Kulwinder Materials Chemistry and Physics, Vol. 297 https://doi.org/10.1016/j.matchemphys.2023.127293	journal	March 2023
Unique Properties of Halide Perovskites as Possible Origins of the Superior Solar Cell Performance Yin, Wan-Jian; Shi, Tingting; Yan, Yanfa Advanced Materials, Vol. 26, Issue 27 https://doi.org/10.1002/adma.201306281	journal	May 2014
Lead Iodide Perovskite Sensitized All-Solid-State Submicron Thin Film Mesoscopic Solar Cell with Efficiency Exceeding 9% Kim, Hui-Seon; Lee, Chang-Ryul; Im, Jeong-Hyeok Scientific Reports, Vol. 2, Issue 1 https://doi.org/10.1038/srep00591	journal	August 2012
Toxic effects of lead and lead compounds on human health, aquatic life, wildlife plants, and livestock Demayo, Adrian; Taylor, Margaret C.; Taylor, Kenneth W. C R C Critical Reviews in Environmental Control, Vol. 12, Issue 4 https://doi.org/10.1080/10643388209381698	journal	October 1982
Generalized gradient approximations for exchange and correlation: A look backward and forward Perdew, John P. Physica B: Condensed Matter, Vol. 172, Issue 1-2 https://doi.org/10.1016/0921-4526(91)90409-8	journal	June 1991
Cs ₂ InAgCl ₆ : A New Lead-Free Halide Double Perovskite with Direct Band Gap Volonakis, George; Haghighirad, Amir Abbas; Milot, Rebecca L. The Journal of Physical Chemistry Letters, Vol. 8, Issue 4 https://doi.org/10.1021/acs.jpclett.6b02682	journal	January 2017
Phase transition and mechanical properties of cesium bismuth silver halide double perovskites (Cs₂AgBiX₆, X = Cl, Br, I): a DFT approach Faghihnasiri, Mahdi; Beheshtian, Javad; Shayeganfar, Farzaneh Physical Chemistry Chemical Physics, Vol. 22, Issue 10 https://doi.org/10.1039/C9CP05342E	journal	January 2020
Study of the structural, elastic, electronic and optical properties of lead free halide double perovskites Cs 2 AgBiX 6 ( X  =  Br, Cl ) Ghebouli, M. A.; Chihi, T.; Ghebouli, B. Chinese Journal of Physics, Vol. 56, Issue 1 https://doi.org/10.1016/j.cjph.2018.01.004	journal	February 2018
Compositional engineering of perovskite materials for high-performance solar cells Jeon, Nam Joong; Noh, Jun Hong; Yang, Woon Seok Nature, Vol. 517, Issue 7535 https://doi.org/10.1038/nature14133	journal	January 2015
Methylammonium Lead Trihalide Perovskite Solar Cell Semiconductors Are Not Organometallic: A Perspective Varadwaj, Pradeep R. Helvetica Chimica Acta, Vol. 100, Issue 7 https://doi.org/10.1002/hlca.201700090	journal	June 2017
Band Gap Tuning via Lattice Contraction and Octahedral Tilting in Perovskite Materials for Photovoltaics Prasanna, Rohit; Gold-Parker, Aryeh; Leijtens, Tomas Journal of the American Chemical Society, Vol. 139, Issue 32 https://doi.org/10.1021/jacs.7b04981	journal	August 2017
Optical Properties of Solids Moore, Elaine A.; Smart, Lesley E. Solid State Chemistry https://doi.org/10.1201/9780429027284-8	book	August 2020
Efficient organometal trihalide perovskite planar-heterojunction solar cells on flexible polymer substrates Docampo, Pablo; Ball, James M.; Darwich, Mariam Nature Communications, Vol. 4, Article No. 2761 https://doi.org/10.1038/ncomms3761	journal	November 2013
Tuning Emission and Electron–Phonon Coupling in Lead-Free Halide Double Perovskite Cs ₂ AgBiCl ₆ under Pressure Zhang, Long; Fang, Yuanyuan; Sui, Laizhi ACS Energy Letters, Vol. 4, Issue 12 https://doi.org/10.1021/acsenergylett.9b02155	journal	November 2019
Synthesis and crystal chemistry of the hybrid perovskite (CH3NH3)PbI3 for solid-state sensitised solar cell applications Baikie, Tom; Fang, Yanan; Kadro, Jeannette M. Journal of Materials Chemistry A, Vol. 1, Issue 18 https://doi.org/10.1039/c3ta10518k	journal	January 2013
Position Paper of the American Council on Science and Health: Lead and Human Health Juberg, Daland R.; Kleiman, Cindy F.; Kwon, Simona C. Ecotoxicology and Environmental Safety, Vol. 38, Issue 3 https://doi.org/10.1006/eesa.1997.1591	journal	December 1997
Heteroanionic Lead‐Free Double‐Perovskite Halides for Bandgap Engineering Ahn, Chang Won; Jo, Jae Hun; Choi, Jin San Advanced Engineering Materials, Vol. 25, Issue 1 https://doi.org/10.1002/adem.202370002	journal	January 2023
Oxidation characteristics of Ti₃AlC₂, Ti₃SiC₂ and Ti₂AlC Pang, W. K.; Oo, Z.; Hanna, J. V. Advances in Science and Technology of Mn+1AXn Phases https://doi.org/10.1533/9780857096012.289	book	January 2012
Hexagonal Double Perovskite Cs ₂ AgCrCl ₆ : Hexagonal Double Perovskite Cs Zhou, Yuqiao; Askar, Abdelrahman M.; Pöhls, Jan-Hendrik Zeitschrift für anorganische und allgemeine Chemie, Vol. 645, Issue 3 https://doi.org/10.1002/zaac.201800351	journal	October 2018
First principles methods for elpasolite halide crystal structure prediction at finite temperatures Nicholson, Kelly M.; Kang, Sung Gu; Sholl, David S. Journal of Alloys and Compounds, Vol. 577 https://doi.org/10.1016/j.jallcom.2013.06.032	journal	November 2013
Cesium Titanium(IV) Bromide Thin Films Based Stable Lead-free Perovskite Solar Cells Chen, Min; Ju, Ming-Gang; Carl, Alexander D. Joule, Vol. 2, Issue 3 https://doi.org/10.1016/j.joule.2018.01.009	journal	March 2018
Electronic and optical properties of the lead free halide double perovskites Cs2AgBiX6(X=F,Cl,Br and I) for the photovoltaic and optoelectronic applications Amraoui, S.; Feraoun, A.; Kerouad, M. Inorganic Chemistry Communications, Vol. 140 https://doi.org/10.1016/j.inoche.2022.109395	journal	June 2022
Lead-Free Halide Double Perovskite Materials: A New Superstar Toward Green and Stable Optoelectronic Applications Chu, Liang; Ahmad, Waqar; Liu, Wei Nano-Micro Letters, Vol. 11, Issue 1 https://doi.org/10.1007/s40820-019-0244-6	journal	February 2019
A Broyden—Fletcher—Goldfarb—Shanno optimization procedure for molecular geometries Head, John D.; Zerner, Michael C. Chemical Physics Letters, Vol. 122, Issue 3 https://doi.org/10.1016/0009-2614(85)80574-1	journal	December 1985
Indirect to direct band gap transition through order to disorder transformation of Cs₂AgBiBr₆via creating antisite defects for optoelectronic and photovoltaic applications Hadi, M. A.; Islam, Md. Nurul; Podder, Jiban RSC Advances, Vol. 12, Issue 24 https://doi.org/10.1039/D1RA06308A	journal	January 2022
High-Quality Cs ₂ AgBiBr ₆ Double Perovskite Film for Lead-Free Inverted Planar Heterojunction Solar Cells with 2.2 % Efficiency Gao, Weiyin; Ran, Chenxin; Xi, Jun ChemPhysChem, Vol. 19, Issue 14 https://doi.org/10.1002/cphc.201800346	journal	May 2018
Characterization, modeling and physical mechanisms of different surface treatment methods at room temperature on the oxide and interfacial quality of the SiO2 film using the spectroscopic scanning capacitance microscopy Wong, Kin Mun Results in Physics, Vol. 7 https://doi.org/10.1016/j.rinp.2017.03.035	journal	January 2017
Metal halide perovskites for energy applications Zhang, Wei; Eperon, Giles E.; Snaith, Henry J. Nature Energy, Vol. 1, Issue 6 https://doi.org/10.1038/nenergy.2016.48	journal	May 2016
Cs ₂ AgBiX ₆ (X = Br, Cl): New Visible Light Absorbing, Lead-Free Halide Perovskite Semiconductors McClure, Eric T.; Ball, Molly R.; Windl, Wolfgang Chemistry of Materials, Vol. 28, Issue 5 https://doi.org/10.1021/acs.chemmater.5b04231	journal	February 2016
Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells Kojima, Akihiro; Teshima, Kenjiro; Shirai, Yasuo Journal of the American Chemical Society, Vol. 131, Issue 17, p. 6050-6051 https://doi.org/10.1021/ja809598r	journal	May 2009
Efficient Band Gap Prediction for Solids Chan, M. K. Y.; Ceder, G. Physical Review Letters, Vol. 105, Issue 19 https://doi.org/10.1103/PhysRevLett.105.196403	journal	November 2010
Structural, electronic, optical, thermoelectric, and transport properties of indium-based double perovskite halides Cs2InAgX6 (X = Cl, Br, I) for energy applications Aslam, Fatima; Hassan, M. Applied Physics A, Vol. 127, Issue 2 https://doi.org/10.1007/s00339-020-04178-x	journal	January 2021
Elastic properties and thermal expansion of lead-free halide double perovskite Cs2AgBiBr6 Dong, Liyuan; Sun, Shijing; Deng, Zeyu Computational Materials Science, Vol. 141 https://doi.org/10.1016/j.commatsci.2017.09.014	journal	January 2018
Design of Lead-Free Inorganic Halide Perovskites for Solar Cells via Cation-Transmutation Zhao, Xin-Gang; Yang, Ji-Hui; Fu, Yuhao Journal of the American Chemical Society, Vol. 139, Issue 7 https://doi.org/10.1021/jacs.6b09645	journal	February 2017
Perovskite Solar Absorbers: Materials by Design Xu, Qiaoling; Yang, Dongwen; Lv, Jian Small Methods, Vol. 2, Issue 5 https://doi.org/10.1002/smtd.201700316	journal	March 2018
Composition design, optical gap and stability investigations of lead-free halide double perovskite Cs ₂ AgInCl ₆ Zhou, Jun; Xia, Zhiguo; Molokeev, Maxim S. Journal of Materials Chemistry A, Vol. 5, Issue 29 https://doi.org/10.1039/C7TA04690A	journal	January 2017
Double perovskite Cs ₂ AgInCl ₆ :Cr ³⁺ : broadband and near-infrared luminescent materials Zhao, Fangyi; Song, Zhen; Zhao, Jing Inorganic Chemistry Frontiers, Vol. 6, Issue 12 https://doi.org/10.1039/C9QI00905A	journal	January 2019
Determination of Third-Order Elastic Coefficients in Crystals Brugger, K. Journal of Applied Physics, Vol. 36, Issue 3 https://doi.org/10.1063/1.1714216	journal	March 1965
Intrinsic Defect Properties in Halide Double Perovskites for Optoelectronic Applications Li, Tianshu; Zhao, Xingang; Yang, Dongwen Physical Review Applied, Vol. 10, Issue 4 https://doi.org/10.1103/PhysRevApplied.10.041001	journal	October 2018
Electronic structure, optical and dielectric properties of BaTiO ₃ /CaTiO ₃ /SrTiO ₃ ferroelectric superlattices from first-principles calculations Luo, Bingcheng; Wang, Xiaohui; Tian, Enke Journal of Materials Chemistry C, Vol. 3, Issue 33 https://doi.org/10.1039/C5TC01622C	journal	January 2015
Chemical Bonding Analysis as a Guide for the Preparation of New Compounds: The Case of VIrGe and HfPtGe Bende, David; Wagner, Frank R.; Sichevych, Olga Angewandte Chemie, Vol. 129, Issue 5 https://doi.org/10.1002/ange.201610029	journal	December 2016
Nonradiative Recombination in Perovskite Solar Cells: The Role of Interfaces Wolff, Christian M.; Caprioglio, Pietro; Stolterfoht, Martin Advanced Materials, Vol. 31, Issue 52 https://doi.org/10.1002/adma.201902762	journal	October 2019
First-principles simulation: ideas, illustrations and the CASTEP code Segall, M. D.; Lindan, Philip J. D.; Probert, M. J. Journal of Physics: Condensed Matter, Vol. 14, Issue 11 https://doi.org/10.1088/0953-8984/14/11/301	journal	March 2002
Iodide management in formamidinium-lead-halide–based perovskite layers for efficient solar cells Yang, Woon Seok; Park, Byung-Wook; Jung, Eui Hyuk Science, Vol. 356, Issue 6345 https://doi.org/10.1126/science.aan2301	journal	June 2017

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