首页|Flexibility potential of Cs2BX6(B=Hf,Sn,Pt,Zr,Ti;X=I,Br,Cl)with application in photovoltaic devices and radiation detectors

Flexibility potential of Cs2BX6(B=Hf,Sn,Pt,Zr,Ti;X=I,Br,Cl)with application in photovoltaic devices and radiation detectors

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As interest in double perovskites is growing,especially in applications like photovoltaic devices,under-standing their mechanical properties is vital for device durability.Despite extensive exploration of struc-ture and optical properties,research on mechanical aspects is limited.This article builds a vacancy-ordered double perovskite model,employing first-principles calculations to analyze mechanical,bonding,electronic,and optical properties.Results show Cs2HfI6,Cs2SnBr6,Cs2SnI6,and Cs2PtBr6 have Young's moduli below 13 GPa,indicating flexibility.Geometric parameters explain flexibility variations with the changes of B and X site composition.Bonding characteristic exploration reveals the influence of B and X site electronegativity on mechanical strength.Cs2SnBr6 and Cs2PtBr6 are suitable for solar cells,while Cs2HfI6 and Cs2TiCl6 show potential for semi-transparent solar cells.Optical property calculations highlight the high light absorption coefficients of up to 3.5 ×105 cm-1 for Cs2Hfl6 and Cs2TiCl6.Solar cell simulation shows Cs2PtBr6 achieves 22.4％of conversion efficiency.Cs2ZrCl6 holds promise for ionizing radiation detection with its 3.68 eV bandgap and high absorption coefficient.Vacancy-ordered double perovskites offer superior flexibility,providing valuable insights for designing stable and flexible devices.This understanding enhances the development of functional devices based on these perovskites,espe-cially for applications requiring high stability and flexibility.

Double perovskiteMechanical propertiesFlexiblePhotovoltaicRadiation detectors

Songya Wang、Changcheng Chen、Shaohang Shi、Ziyi Zhang、Yan Cai、Shuli Gao、Wen Chen、Shuangna Guo、Elyas Abduryim、Chao Dong、Xiaoning Guan、Ying Liu、Gang Liu、Pengfei Lu

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School of Science,Xi'an University of Architecture and Technology,Xi'an 710055,Shaanxi,China

Key Laboratory of Eco Planning & Green Building,Ministry of Education,Tsinghua University,Beijing 100080,China

State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876, China

School of Physics and Optoelectronic Engineering,Ludong University,Yantai 264025,Shandong,China

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National Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNatural Science Foundation of Shaanxi ProvinceNatural Science Foundation of Shaanxi ProvinceNatural Science Foundation of Shaanxi ProvinceNatural Science Foundation of Shaanxi ProvinceNatural Science Foundation of Shaanxi ProvinceXi'an Science and Technology Bureau of University Service Enterprise ProjectCross disciplinary Research and Cultivation Project of Xi'an University of Architecture and Technology

62305261623052622024JC-YBMS-0212024JC-YBMS-7882023-JC-YB-0652023-JC-QN-06932022JQ-65223GXFW00432023JCPY-17

2024

10.1016/j.jechem.2024.03.036

能源化学
中国科学院大连化学物理研究所 中国科学院成都有机化学研究所

能源化学

CSTPCDEI
影响因子：0.654
ISSN：2095-4956
年,卷(期)：2024.95(8)