摘要
As interest in double perovskites is growing,especially in applications like photovoltaic devices,understanding their mechanical properties is vital for device durability.Despite extensive exploration of structure and optical properties,research on mechanical aspects is limited.This article builds a vacancyordered double perovskite model,employing first-principles calculations to analyze mechanical,bonding,electronic,and optical properties.Results show Cs_(2)Hfl_(6),Cs_(2)SnBr_(6),Cs_(2)SnI_(6),and Cs_(2)PtBr_(6)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.Cs_(2)SnBr_(6)and Cs_(2)PtBr_(6)are suitable for solar cells,while Cs_(2)HfI_(6)and Cs_(2)TiCl_(6)show potential for semi-transparent solar cells.Optical property calculations highlight the high light absorption coefficients of up to 3.5×10^(5) cm^(-1)for Cs_(2)HfI_(6)and Cs_(2)TiCl_(6).Solar cell simulation shows Cs_(2)PtBr_(6)achieves 22.4%of conversion effciency.Cs_(2)ZrCl_(6)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,especially for applications requiring high stability and flexibility.
基金
supported by the National Natural Science Foundation of China(62305261,62305262)
the Natural Science Foundation of Shaanxi Province(2024JC-YBMS-021,2024JC-YBMS-788,2023-JC-YB-065,2023-JC-QN-0693,2022JQ-652)
the Xi’an Science and Technology Bureau of University Service Enterprise Project(23GXFW0043)
the Cross disciplinary Research and Cultivation Project of Xi’an University of Architecture and Technology(2023JCPY-17)。
