Stable lead-free Te-based double perovskites with tunable band gaps: a first-principles study

被引：34

作者：

Liu, Diwen ^{[1
,3
]}

Li, Qiaohong ^{[1
]}

Zhang, Zhang ^{[1
,3
]}

Wu, Kechen ^{[2
,4
]}

机构：

[1] Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China

[2] Minjiang Univ, Ctr Adv Marine Mat & Smart Sensors, Fuzhou 350108, Fujian, Peoples R China

[3] Univ Chinese Acad Sci, Beijing 100049, Peoples R China

[4] Minjiang Univ, Fujian Prov Key Lab Funct Marine Sensing Mat, Fuzhou 350108, Fujian, Peoples R China

来源：

NEW JOURNAL OF CHEMISTRY | 2019年 / 43卷 / 37期

基金：

中国国家自然科学基金;

关键词：

HALIDE DOUBLE PEROVSKITE; ELECTRONIC-PROPERTIES; CRYSTAL-STRUCTURE; HIGHLY EFFICIENT; SOLAR-CELLS; X-RAY; SEMICONDUCTORS; SUBSTITUTION; LIFETIME; RB;

D O I：

10.1039/c9nj03660a

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Lead-free hybrid perovskites have attracted great attention as environmentally friendly light absorber layers. In this work, we report on Te-based double perovskites A(2)TeI(6) (A = Tl, K, NH4, Rb, Cs, CH3NH3, and CH(NH2)(2)) as potential candidates for optoelectronic applications. The structural stability and electronic and optical properties of these Te-based double perovskite materials are investigated by using first-principles calculations. These Te-based double perovskites exhibit good structural stability, tunable band gap, and strong optical absorption. These Te-based double perovskites show promising optoelectronic properties, and may be potential candidates for photovoltaic applications. Our calculated results can provide a deep insight into developing lead-free perovskite solar cells.

引用

页码：14892 / 14897

页数：6

共 49 条

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