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.
Document Type
Article
Publication Date
3-29-2017
Digital Object Identifier (DOI)
https://doi.org/10.1186/s11671-017-2015-y
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.
Repository Citation
Liu, Zhao; Zhang, Ting; Wang, Yafei; Wang, Chenyun; Zhang, Peng; Sarvari, Hojjatollah; Chen, Zhi; and Li, Shibin, "Electronic Properties of a New All-Inorganic Perovskite TlPbI3 Simulated by the First Principles" (2017). Electrical and Computer Engineering Faculty Publications. 15.
https://uknowledge.uky.edu/ece_facpub/15
Notes/Citation Information
Published in Nanoscale Research Letters, v. 12, issue 1, 232, p. 1-5.
© The Author(s). 2017
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