Electronic Properties of a New All-Inorganic Perovskite TlPbI(3) Simulated by the First Principles

All-inorganic perovskites have been recognized as promising photovoltaic materials. We simulated the perovskite material of TlPbI(3) using ab initio electronic structure calculations. The band gap of 1.33 eV is extremely close to the theoretical optimum value. Compared TlPbI(3) with CsPbI(3), the to...

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Detalles Bibliográficos
Autores principales: Liu, Zhao, Zhang, Ting, Wang, Yafei, Wang, Chenyun, Zhang, Peng, Sarvari, Hojjatollah, Chen, Zhi, Li, Shibin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer US 2017
Materias:
Nano Express
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5371577/
https://www.ncbi.nlm.nih.gov/pubmed/28359143
http://dx.doi.org/10.1186/s11671-017-2015-y
Descripción
Sumario:All-inorganic perovskites have been recognized as promising photovoltaic materials. We simulated the perovskite material of TlPbI(3) using ab initio electronic structure calculations. The band gap of 1.33 eV is extremely close to the theoretical optimum value. Compared TlPbI(3) with CsPbI(3), the total energy (−3980 eV) of the former is much lower than the latter. The partial density of states (PDOS) of TlPbI(3) shows that a strong bond exists between Tl and I, resulting in the lower total energy and more stable existence than CsPbI(3).

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