Electronic Properties of a New All-Inorganic Perovskite TlPbI3 Simulated by the First Principles

被引：0

作者：

Zhao Liu

Ting Zhang

Yafei Wang

Chenyun Wang

Peng Zhang

Hojjatollah Sarvari

Zhi Chen

Shibin Li

机构：

[1] University of Electronic Science and Technology of China (UESTC),State Key Laboratory of Electronic Thin Films and Integrated Devices, School of Optoelectronic Information

[2] University of Kentucky,Department of Electrical & Computer Engineering and Center for Nanoscale Science and Engineering

来源：

Nanoscale Research Letters | 2017年 / 12卷

关键词：

All-inorganic perovskite; TlPbI; CsPbI; First principles;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

All-inorganic perovskites have been recognized as promising photovoltaic materials. We simulated the perovskite material of TlPbI3 using ab initio electronic structure calculations. The band gap of 1.33 eV is extremely close to the theoretical optimum value. Compared TlPbI3 with CsPbI3, the total energy (−3980 eV) of the former is much lower than the latter. The partial density of states (PDOS) of TlPbI3 shows that a strong bond exists between Tl and I, resulting in the lower total energy and more stable existence than CsPbI3.

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