Screened hybrid and self-consistent GW calculations of cadmium/magnesium indium sulfide materials

Lucero, Melissa J. and Aguilera Bonet, Irene and Diaconu, Christian and Palacios Clemente, Pablo and Wahnón Benarroch, Perla and Scuseria, Gustavo E. (2011). Screened hybrid and self-consistent GW calculations of cadmium/magnesium indium sulfide materials. "Physical Review B", v. 83 (n. 20); pp.. ISSN 2469-9950. https://doi.org/10.1103/PhysRevB.83.205128.

Description

Title: Screened hybrid and self-consistent GW calculations of cadmium/magnesium indium sulfide materials
Author/s:
  • Lucero, Melissa J.
  • Aguilera Bonet, Irene
  • Diaconu, Christian
  • Palacios Clemente, Pablo
  • Wahnón Benarroch, Perla
  • Scuseria, Gustavo E.
Item Type: Article
Título de Revista/Publicación: Physical Review B
Date: 2011
ISSN: 2469-9950
Volume: 83
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

The cadmium and magnesium indium sulfides are medium-gap semiconductors demonstrating a propensity to form intermediate band materials when doped with transition metals. The inherent structural diversity exhibited by M+2In2S4 thiospinels and related AB2X4 compounds often precludes definitive experimental determination of the band-gap width and type of transition. Employing a series of traditional semilocal functionals (e.g., the local spin density approximation; the Perdew, Burke, and Enzerhof functional; and the Tao, Perdew, Staroverov, and Scuseria functional) the screened hybrid of Heyd, Scuseria, and Ernzerhof (HSE), band gaps, projected densities of states, and band structures are calculated for the normal, full inverse, and intermediate configurations of [Cd/Mg]8In16S32. Band structures and band gaps are also obtained via self-consistent many-body methods, using the static Coulomb-hole and screened exchange approximation to GW as a starting point for perturbative G0W0 calculations. Comparison to experiment indicates that HSE provides an accurate, computationally efficient, and relatively rapid means for predicting band-gap properties in spinel-type photovoltaic materials.

Funding Projects

TypeCodeAcronymLeaderTitle
Government of SpainCSD2006-04GENESIS-FVUnspecifiedInvestigación en materia de una nueva generación de materiales, células y sistemas para la conversión fotovoltaica. Consolider-Ingenio 2010
Government of SpainMAT2009-14625-C03-01FotomatUnspecifiedDiseño, síntesis y caracterización de materiales fotovoltaicos avanzados de alta eficiencia
Madrid Regional GovernmentS-2009ENE-1477NUMANCIA 2UnspecifiedNueva generación de materiales, dispositivos y estrategias fotovoltaicas para un mejor aprovechamiento de la energía del sol

More information

Item ID: 62394
DC Identifier: http://oa.upm.es/62394/
OAI Identifier: oai:oa.upm.es:62394
DOI: 10.1103/PhysRevB.83.205128
Official URL: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.83.205128
Deposited by: Biblioteca ETSI Telecomunicación
Deposited on: 26 Mar 2020 10:06
Last Modified: 26 Mar 2020 10:06
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