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
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author Liu, Zhao
Zhang, Ting
Wang, Yafei
Wang, Chenyun
Zhang, Peng
Sarvari, Hojjatollah
Chen, Zhi
Li, Shibin
author_facet Liu, Zhao
Zhang, Ting
Wang, Yafei
Wang, Chenyun
Zhang, Peng
Sarvari, Hojjatollah
Chen, Zhi
Li, Shibin
author_sort Liu, Zhao
collection PubMed
description 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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spelling pubmed-53715772017-04-12 Electronic Properties of a New All-Inorganic Perovskite TlPbI(3) Simulated by the First Principles Liu, Zhao Zhang, Ting Wang, Yafei Wang, Chenyun Zhang, Peng Sarvari, Hojjatollah Chen, Zhi Li, Shibin Nanoscale Res Lett Nano Express 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). Springer US 2017-03-29 /pmc/articles/PMC5371577/ /pubmed/28359143 http://dx.doi.org/10.1186/s11671-017-2015-y Text en © The Author(s). 2017 Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.
spellingShingle Nano Express
Liu, Zhao
Zhang, Ting
Wang, Yafei
Wang, Chenyun
Zhang, Peng
Sarvari, Hojjatollah
Chen, Zhi
Li, Shibin
Electronic Properties of a New All-Inorganic Perovskite TlPbI(3) Simulated by the First Principles
title Electronic Properties of a New All-Inorganic Perovskite TlPbI(3) Simulated by the First Principles
title_full Electronic Properties of a New All-Inorganic Perovskite TlPbI(3) Simulated by the First Principles
title_fullStr Electronic Properties of a New All-Inorganic Perovskite TlPbI(3) Simulated by the First Principles
title_full_unstemmed Electronic Properties of a New All-Inorganic Perovskite TlPbI(3) Simulated by the First Principles
title_short Electronic Properties of a New All-Inorganic Perovskite TlPbI(3) Simulated by the First Principles
title_sort electronic properties of a new all-inorganic perovskite tlpbi(3) simulated by the first principles
topic Nano Express
url 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
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