Analysis of the Electronic Structure of Modified CuGaS2 with Selected Substitutional Impurities: Prospects for Intermediate-Band Thin-Film Solar Cells Based on Cu-Containing Chalcopyrites

Tablero Crespo, César and Fuertes Marrón, David (2010). Analysis of the Electronic Structure of Modified CuGaS2 with Selected Substitutional Impurities: Prospects for Intermediate-Band Thin-Film Solar Cells Based on Cu-Containing Chalcopyrites. "Journal of Physical Chemistry C", v. 114 ; pp. 2756-2763. ISSN 1932-7447. https://doi.org/10.1021/jp909895q.

Description

Title: Analysis of the Electronic Structure of Modified CuGaS2 with Selected Substitutional Impurities: Prospects for Intermediate-Band Thin-Film Solar Cells Based on Cu-Containing Chalcopyrites
Author/s:
  • Tablero Crespo, César
  • Fuertes Marrón, David
Item Type: Article
Título de Revista/Publicación: Journal of Physical Chemistry C
Date: February 2010
ISSN: 1932-7447
Volume: 114
Subjects:
Faculty: E.T.S.I. Telecomunicación (UPM)
Department: Electrónica Física
Creative Commons Licenses: Recognition - No derivative works - Non commercial

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Abstract

The electronic structure of modified CuGaS2, which belongs to the family of Cu-containing chalcopyrites, has been analyzed from first principles within the density functional theory. The chalcopyrite matrix has been modified by introducing a high concentration of atomic impurities that included transition metals and elements of group IVa at substitutional sites of the lattice host. For selected cases, an intermediate band has been found that potentially fulfills the requirements as stated for intermediate-band solar cell materials. Preliminary thermochemical estimations of the stability of the Compounds proposed against eventual secondary phases in the form of binary chalcogenides have greatly simplified the general screening. Elements of groups VIIIb and IVa have been identified as interesting impurity candidates to obtain intermediate bands within the main gap of the modified ternary host. Additionally, modified chalcopyrite compounds with potential applications as magnetic semiconductors or spintronic materials have been identified. The transformation of chalcopyrite compounds as used for thin-film solar cells into intermediate-band materials could have a particular impact on the design of thin-film intermediate-band solar cells, with improved figures of energy conversion efficiency expected.

More information

Item ID: 8357
DC Identifier: http://oa.upm.es/8357/
OAI Identifier: oai:oa.upm.es:8357
DOI: 10.1021/jp909895q
Official URL: http://pubs.acs.org/doi/abs/10.1021/jp909895q
Deposited by: Memoria Investigacion
Deposited on: 02 Jan 2012 12:37
Last Modified: 22 Sep 2014 10:34
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