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

Zhao Liu; Ting Zhang; Yafei Wang; Chenyun Wang; Peng Zhang; Hojjatollah Sarvari; Zhi Chen; Shibin Li

doi:10.1186/s11671-017-2015-y

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

Zhao Liu, Ting Zhang, Yafei Wang, Chenyun Wang, Peng Zhang, Hojjatollah Sarvari, Zhi Chen, Shibin Li

Research output: Contribution to journal › Article › peer-review

14 Scopus citations

Abstract

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.

Original language	English
Article number	232
Journal	Nanoscale Research Letters
Volume	12
Issue number	1
DOIs	https://doi.org/10.1186/s11671-017-2015-y
State	Published - Dec 1 2017

Bibliographical note

Funding Information:
This work was supported by the National Natural Science Foundation of China under grant nos. 61421002, 61574029, and 61371046. This work was also partially supported by the University of Kentucky.

Publisher Copyright:
© 2017, The Author(s).

Keywords

All-inorganic perovskite
CsPbI
First principles
TlPbI

ASJC Scopus subject areas

Materials Science (all)
Condensed Matter Physics

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1186/s11671-017-2015-y

Cite this

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abstract = "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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AU - Liu, Zhao

AU - Zhang, Ting

AU - Wang, Yafei

AU - Wang, Chenyun

AU - Zhang, Peng

AU - Sarvari, Hojjatollah

AU - Chen, Zhi

AU - Li, Shibin

N1 - Funding Information: This work was supported by the National Natural Science Foundation of China under grant nos. 61421002, 61574029, and 61371046. This work was also partially supported by the University of Kentucky. Publisher Copyright: © 2017, The Author(s).

PY - 2017/12/1

Y1 - 2017/12/1

N2 - 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.

AB - 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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