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Stability and optoelectronic property of lead-free halide double perovskite Cs_(2)B′BiI_(6)(B′=Li,Na and K)

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摘要 Although lead-based perovskite solar cells have achieved more than 25%power conversion efficiency,the toxicity of lead and instability are still urgent problems faced in industrial application.Lead-free halide double perovskite(DP)materials are promising candidates to resolve these issues.Based on the density functional theory,we explore the geometric stability,thermodynamic stability,mechanical stability,electronic structures,and optical properties of theCs_(2)B 0BiI_(6)(B 0=Li,Na and K)DP materials.By analyzing the tolerance factor and octahedral factor,we find the geometric stabilities ofCs_(2)NaBiI_(6) andCs_(2)KBiI_(6) DPs are better thanCs_(2)LiBiI_(6).By calculating the total energy,formation energy and decomposition energy,we propose that the most favorable structure ofCs_(2)B 0BiI_(6) is the orthorhombic phase,andCs_(2)LiBiI_(6) is less stable relative to the other two counterparts from an energetic viewpoint.Mechanical stability evaluations reveal that the orthorhombicCs_(2)LiBiI_(6) material is less stable relative to the isostructuralCs_(2)NaBiI_(6) andCs_(2)KBiI_(6) DPs.The mechanical property calculations indicate that theCs_(2)B 0BiI_(6) DPs possess good ductility,which can be used as flexible materials.Electronic structures and optical property calculations show that the orthorhombicCs_(2)B 0BiI_(6) DPs have suitable band gap values,weaker exciton binding energies,and excellent optical absorption performance in the visible-light range.Based on the above comprehensive assessments,we can conclude that the orthorhombic Cs_(2)NaBiI_(6) and Cs_(2)KBiI_(6) DPs with good stability are promising candidates for solar cell applications.
作者 Yunhui Liu Wei Wang Feng Xiao Liangbin Xiong Xing Ming 刘云辉;王威;肖峰;熊良斌;明星(College of Science,Guilin University of Technology,Guilin 541004,China;School of Optoelectronic Engineering,Guangdong Polytechnic Normal University,Guangzhou 510665,China)
出处 《Chinese Physics B》 SCIE EI CAS CSCD 2021年第10期630-637,共8页 中国物理B(英文版)
基金 supported by the National Natural Science Foundation of China(Grant No.11864008) Guangxi Natural Science Foundation,China(Grant Nos.2018GXNSFAA138185,2018AD19200,and 2019GXNSFGA245006).
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