Understanding Ti intermediate-band formation in partially inverse thiospinel MgIn2S4 through many-body approaches

Aguilera Bonet, Irene and Palacios Clemente, Pablo and Wahnón Benarroch, Perla (2011). Understanding Ti intermediate-band formation in partially inverse thiospinel MgIn2S4 through many-body approaches. "Physical Review B", v. 84 (n. 11); pp. 115106-1. ISSN 2469-9950. https://doi.org/10.1103/PhysRevB.84.115106.

Description

Title: Understanding Ti intermediate-band formation in partially inverse thiospinel MgIn2S4 through many-body approaches
Author/s:
  • Aguilera Bonet, Irene
  • Palacios Clemente, Pablo
  • Wahnón Benarroch, Perla
Item Type: Article
Título de Revista/Publicación: Physical Review B
Date: 2011
ISSN: 2469-9950
Volume: 84
Subjects:
Faculty: Instituto de Energía Solar (IES) (UPM)
Department: Otro
Creative Commons Licenses: Recognition - No derivative works - Non commercial

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Abstract

Indium atoms in octahedral sites are substituted by Ti atoms in spinel MgIn2S4, where d states of Ti form an intermediate band. However, the complex spinel structure of the host semiconductor requires a supercell study of the intermediate-band compound. Self-consistent many-body approaches are applied to the smaller cell of this material, starting from the static Coulomb-hole and screened-exchange approximation to the GW approach and then carrying out a perturbative GW calculation. We discuss the influence of many-body effects on the formation of the intermediate band through a comparison with density functional theory (DFT) and DFT+U. We find that both the self-consistent parameter-free many-body and DFT+U+G0W0 calculations indicate that only a totally occupied intermediate band can be formed by Ti in inverse MgIn2S4. This justifies the use of DFT+U+G0W0 to treat the supercells, when the self-consistent GW is not affordable.

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-C03-01UnspecifiedUnspecifiedDiseño, síntesis y caracterización de materiales fotovoltaicos avanzados de alta eficiencia
Madrid Regional GovernmentS-2009/ENE-1477NUMANCIA 2UnspecifiedNueva generación de materiales, dispositivos y estrategias fotovoltaicas para un mejor aprovechamiento de la energía del sol

More information

Item ID: 62399
DC Identifier: http://oa.upm.es/62399/
OAI Identifier: oai:oa.upm.es:62399
DOI: 10.1103/PhysRevB.84.115106
Official URL: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.84.115106
Deposited by: Biblioteca ETSI Telecomunicación
Deposited on: 26 Mar 2020 10:44
Last Modified: 26 Mar 2020 10:44
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