Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach

被引：276

作者：

Deng, Zeyu ^{[1
]}

Wei, Fengxia ^{[1
]}

Sun, Shijing ^{[1
]}

Kieslich, Gregor ^{[1
]}

Cheetham, Anthony K. ^{[1
]}

Bristowe, Paul D. ^{[1
]}

机构：

[1] Univ Cambridge, Dept Mat Sci & Met, 27 Charles Babbage Rd, Cambridge CB3 0FS, England

来源：

JOURNAL OF MATERIALS CHEMISTRY A | 2016年 / 4卷 / 31期

基金：

英国工程与自然科学研究理事会;

关键词：

ORGANOMETAL HALIDE PEROVSKITES; SOLAR-CELLS; PHOTOVOLTAIC APPLICATIONS; ELECTRONIC-PROPERTIES; RAY-DIFFRACTION; CRYSTAL; METALS; CH3NH3PBI3; SEMICONDUCTORS; BR;

D O I：

10.1039/c6ta05817e

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Density functional theory screening of the hybrid double perovskites (MA)(2)(BBiX6)-Bi-I (B-I = K, Cu, Ag, Tl; X = Cl, Br, I) shows that systems with band gaps similar to those of the MAPbX(3) lead compounds can be expected for B-I = Cu, Ag, Tl. Motivated by these findings, (MA)(2)TlBiBr6, isoelectronic with MAPbBr(3), was synthesised and found to have a band gap of similar to 2.0 eV.

引用

页码：12025 / 12029

页数：5

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