First-principles study of the band structure and optical absorption of CuGaS2

Aguilera Bonet, Irene and Vidal, Julien and Wahnón Benarroch, Perla and Reining, Lucia and Botti, Silvana (2011). First-principles study of the band structure and optical absorption of CuGaS2. "Physical Review B", v. 84 (n. 8); pp.. ISSN 2469-9950. https://doi.org/10.1103/PhysRevB.84.085145.

Description

Title: First-principles study of the band structure and optical absorption of CuGaS2
Author/s:
  • Aguilera Bonet, Irene
  • Vidal, Julien
  • Wahnón Benarroch, Perla
  • Reining, Lucia
  • Botti, Silvana
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

CuGaS2 is the most promising chalcopyrite host for intermediate-band thin-film solar cells. Standard Kohn-Sham density functional theory fails in describing the band structure of chalcopyrite materials, due to the strong underestimation of the band gap and the poor description of p-d hybridization, which makes it inadvisable to use this approach to study the states in the gap induced by doping. We used a state-of-the-art restricted self-consistent GW approach to determine the electronic states of CuGaS2: in the energy range of interest for optical absorption, the GW corrections shift the Kohn-Sham bands almost rigidly, as we proved through analysis of the effective masses, bandwidths, and relative position of the conduction energy valleys. Furthermore, starting from the GW quasiparticle bands, we calculated optical absorption spectra using different approximations. We show that the time-dependent density functional theory can be an efficient alternative to the solution of the Bethe-Salpeter equation when the exchange-correlation kernels derived from the Bethe-Salpeter equation are employed. This conclusion is important for further studies of optical properties of supercells including dopants.

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
Madrid Regional GovernmentS-2009ENE-1477NUMANCIA 2UnspecifiedNueva generación de materiales, dispositivos y estrategias fotovoltaicas para un mejor aprovechamiento de la energía del sol
FP7211956ETSFUnspecifiedEuropean Theoretical Spectroscopy Facility I3

More information

Item ID: 62396
DC Identifier: http://oa.upm.es/62396/
OAI Identifier: oai:oa.upm.es:62396
DOI: 10.1103/PhysRevB.84.085145
Official URL: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.84.085145
Deposited by: Biblioteca ETSI Telecomunicación
Deposited on: 26 Mar 2020 10:28
Last Modified: 26 Mar 2020 10:28
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