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Influence of chromium hyperdoping on the electronic structure of CH(3)NH(3)PbI(3) perovskite: a first-principles insight

Organic-inorganic hybrid halide perovskites compounds are emerging as new materials with great potential for efficient solar cells. This paper explores the possibility of increasing their photovoltaic efficiency through sub-bandgap absorption by way of the in gap band (IGB) concept. Thus, we assess...

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Autores principales: García, Gregorio, Palacios, Pablo, Menéndez-Proupin, Eduardo, Montero-Alejo, Ana L., Conesa, José C., Wahnón, Perla
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5802816/
https://www.ncbi.nlm.nih.gov/pubmed/29410466
http://dx.doi.org/10.1038/s41598-018-20851-x
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author García, Gregorio
Palacios, Pablo
Menéndez-Proupin, Eduardo
Montero-Alejo, Ana L.
Conesa, José C.
Wahnón, Perla
author_facet García, Gregorio
Palacios, Pablo
Menéndez-Proupin, Eduardo
Montero-Alejo, Ana L.
Conesa, José C.
Wahnón, Perla
author_sort García, Gregorio
collection PubMed
description Organic-inorganic hybrid halide perovskites compounds are emerging as new materials with great potential for efficient solar cells. This paper explores the possibility of increasing their photovoltaic efficiency through sub-bandgap absorption by way of the in gap band (IGB) concept. Thus, we assess the formation of an in gap band as well as its effect on the absorption features of Organic-inorganic hybrid halide perovskites CH(3)NH(3)PbI(3) (MAPI). For this task, we use density functional theory (DFT) as well as many-body perturbation methods along to spin-orbit coupling (SOC) to study structural, energetic and electronic properties of partially Cr-substituted MAPI perovskites (CH(3)NH(3)Pb(1−x)Cr(x)I(3)). Our results reveal that Cr replacement does not lead to an important cell distortion, while the energetic of the substitution process evidences the possibility of obtaining Cr-substituted perovskite. The analysis of the electronic structure shows that Cr 3d-orbitals induce new electronic states in the host semiconductor bandgap, which fulfill the requirements to be considered as an IGB. Precise many-body perturbation methods in G(0)W(0) approach provided an accurate description on the electronic structures as well as the position of the IGB. In short, Pb replacement by Cr could be useful for improved absorption features through new sub-bandgap transitions across the in gap band.
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spelling pubmed-58028162018-02-14 Influence of chromium hyperdoping on the electronic structure of CH(3)NH(3)PbI(3) perovskite: a first-principles insight García, Gregorio Palacios, Pablo Menéndez-Proupin, Eduardo Montero-Alejo, Ana L. Conesa, José C. Wahnón, Perla Sci Rep Article Organic-inorganic hybrid halide perovskites compounds are emerging as new materials with great potential for efficient solar cells. This paper explores the possibility of increasing their photovoltaic efficiency through sub-bandgap absorption by way of the in gap band (IGB) concept. Thus, we assess the formation of an in gap band as well as its effect on the absorption features of Organic-inorganic hybrid halide perovskites CH(3)NH(3)PbI(3) (MAPI). For this task, we use density functional theory (DFT) as well as many-body perturbation methods along to spin-orbit coupling (SOC) to study structural, energetic and electronic properties of partially Cr-substituted MAPI perovskites (CH(3)NH(3)Pb(1−x)Cr(x)I(3)). Our results reveal that Cr replacement does not lead to an important cell distortion, while the energetic of the substitution process evidences the possibility of obtaining Cr-substituted perovskite. The analysis of the electronic structure shows that Cr 3d-orbitals induce new electronic states in the host semiconductor bandgap, which fulfill the requirements to be considered as an IGB. Precise many-body perturbation methods in G(0)W(0) approach provided an accurate description on the electronic structures as well as the position of the IGB. In short, Pb replacement by Cr could be useful for improved absorption features through new sub-bandgap transitions across the in gap band. Nature Publishing Group UK 2018-02-06 /pmc/articles/PMC5802816/ /pubmed/29410466 http://dx.doi.org/10.1038/s41598-018-20851-x Text en © The Author(s) 2018 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as 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. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
García, Gregorio
Palacios, Pablo
Menéndez-Proupin, Eduardo
Montero-Alejo, Ana L.
Conesa, José C.
Wahnón, Perla
Influence of chromium hyperdoping on the electronic structure of CH(3)NH(3)PbI(3) perovskite: a first-principles insight
title Influence of chromium hyperdoping on the electronic structure of CH(3)NH(3)PbI(3) perovskite: a first-principles insight
title_full Influence of chromium hyperdoping on the electronic structure of CH(3)NH(3)PbI(3) perovskite: a first-principles insight
title_fullStr Influence of chromium hyperdoping on the electronic structure of CH(3)NH(3)PbI(3) perovskite: a first-principles insight
title_full_unstemmed Influence of chromium hyperdoping on the electronic structure of CH(3)NH(3)PbI(3) perovskite: a first-principles insight
title_short Influence of chromium hyperdoping on the electronic structure of CH(3)NH(3)PbI(3) perovskite: a first-principles insight
title_sort influence of chromium hyperdoping on the electronic structure of ch(3)nh(3)pbi(3) perovskite: a first-principles insight
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5802816/
https://www.ncbi.nlm.nih.gov/pubmed/29410466
http://dx.doi.org/10.1038/s41598-018-20851-x
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