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

García Moreno, Gregorio and Palacios Clemente, Pablo and Menéndez-Proupin, E. and Montero-Alejo, Ana and Conesa Cegarra, José Carlos and Wahnón Benarroch, Perla (2018). Influence of chromium hyperdoping on the electronic structure of CH3NH3PbI3 perovskite: a first-principles insight. "Scientific Reports", v. 8 (n. 1); pp.. ISSN 2045-2322. https://doi.org/10.1038/s41598-018-20851-x.

Description

Title: Influence of chromium hyperdoping on the electronic structure of CH3NH3PbI3 perovskite: a first-principles insight
Author/s:
  • García Moreno, Gregorio
  • Palacios Clemente, Pablo
  • Menéndez-Proupin, E.
  • Montero-Alejo, Ana
  • Conesa Cegarra, José Carlos
  • Wahnón Benarroch, Perla
Item Type: Article
Título de Revista/Publicación: Scientific Reports
Date: 2018
ISSN: 2045-2322
Volume: 8
Subjects:
Faculty: E.T.S.I. Telecomunicación (UPM)
Department: Tecnología Fotónica y Bioingeniería
Creative Commons Licenses: Recognition - No derivative works - Non commercial

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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 G0W0 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.

Funding Projects

TypeCodeAcronymLeaderTitle
Madrid Regional GovernmentS2013/MAE/2780MADRID-PV-CMUnspecifiedMateriales, dispositivos y tecnología para el desarrollo de la industria fotovoltaica
Government of SpainENE2016–77798-C4–4-RSEHTOP-QCUnspecifiedAprovechamiento de la energía solar mediante procesos de dos fotones

More information

Item ID: 62417
DC Identifier: http://oa.upm.es/62417/
OAI Identifier: oai:oa.upm.es:62417
DOI: 10.1038/s41598-018-20851-x
Official URL: https://www.nature.com/articles/s41598-018-20851-x
Deposited by: Biblioteca ETSI Telecomunicación
Deposited on: 27 Mar 2020 09:54
Last Modified: 27 Mar 2020 11:27
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