Influence of chromium hyperdoping on the electronic structure of CH3NH3PbI3 perovskite: a first-principles insight

Abstract 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, w...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Gregorio García, Pablo Palacios, Eduardo Menéndez-Proupin, Ana L. Montero-Alejo, José C. Conesa, Perla Wahnón
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2018
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/6b8c3273095347038a89c9b31e930d23
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:6b8c3273095347038a89c9b31e930d23
record_format	dspace
spelling	oai:doaj.org-article:6b8c3273095347038a89c9b31e930d232021-12-02T15:09:06ZInfluence of chromium hyperdoping on the electronic structure of CH3NH3PbI3 perovskite: a first-principles insight10.1038/s41598-018-20851-x2045-2322https://doaj.org/article/6b8c3273095347038a89c9b31e930d232018-02-01T00:00:00Zhttps://doi.org/10.1038/s41598-018-20851-xhttps://doaj.org/toc/2045-2322Abstract 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 CH3NH3PbI3 (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 (CH3NH3Pb1−xCrxI3). 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.Gregorio GarcíaPablo PalaciosEduardo Menéndez-ProupinAna L. Montero-AlejoJosé C. ConesaPerla WahnónNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 8, Iss 1, Pp 1-12 (2018)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Gregorio García Pablo Palacios Eduardo Menéndez-Proupin Ana L. Montero-Alejo José C. Conesa Perla Wahnón Influence of chromium hyperdoping on the electronic structure of CH3NH3PbI3 perovskite: a first-principles insight
description	Abstract 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 CH3NH3PbI3 (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 (CH3NH3Pb1−xCrxI3). 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.
format	article
author	Gregorio García Pablo Palacios Eduardo Menéndez-Proupin Ana L. Montero-Alejo José C. Conesa Perla Wahnón
author_facet	Gregorio García Pablo Palacios Eduardo Menéndez-Proupin Ana L. Montero-Alejo José C. Conesa Perla Wahnón
author_sort	Gregorio García
title	Influence of chromium hyperdoping on the electronic structure of CH3NH3PbI3 perovskite: a first-principles insight
title_short	Influence of chromium hyperdoping on the electronic structure of CH3NH3PbI3 perovskite: a first-principles insight
title_full	Influence of chromium hyperdoping on the electronic structure of CH3NH3PbI3 perovskite: a first-principles insight
title_fullStr	Influence of chromium hyperdoping on the electronic structure of CH3NH3PbI3 perovskite: a first-principles insight
title_full_unstemmed	Influence of chromium hyperdoping on the electronic structure of CH3NH3PbI3 perovskite: a first-principles insight
title_sort	influence of chromium hyperdoping on the electronic structure of ch3nh3pbi3 perovskite: a first-principles insight
publisher	Nature Portfolio
publishDate	2018
url	https://doaj.org/article/6b8c3273095347038a89c9b31e930d23
work_keys_str_mv	AT gregoriogarcia influenceofchromiumhyperdopingontheelectronicstructureofch3nh3pbi3perovskiteafirstprinciplesinsight AT pablopalacios influenceofchromiumhyperdopingontheelectronicstructureofch3nh3pbi3perovskiteafirstprinciplesinsight AT eduardomenendezproupin influenceofchromiumhyperdopingontheelectronicstructureofch3nh3pbi3perovskiteafirstprinciplesinsight AT analmonteroalejo influenceofchromiumhyperdopingontheelectronicstructureofch3nh3pbi3perovskiteafirstprinciplesinsight AT josecconesa influenceofchromiumhyperdopingontheelectronicstructureofch3nh3pbi3perovskiteafirstprinciplesinsight AT perlawahnon influenceofchromiumhyperdopingontheelectronicstructureofch3nh3pbi3perovskiteafirstprinciplesinsight
_version_	1718387944545320960

Influence of chromium hyperdoping on the electronic structure of CH3NH3PbI3 perovskite: a first-principles insight

Ejemplares similares