Optical properties of chalcopyrite-type intermediate transition metal band materials from first principles

Aguilera Bonet, Irene and Palacios Clemente, Pablo and Wahnón Benarroch, Perla (2008). Optical properties of chalcopyrite-type intermediate transition metal band materials from first principles. "Thin Solid Films", v. 516 (n. 20); pp. 7055-7059. ISSN 0040-6090. https://doi.org/10.1016/j.tsf.2007.12.085.

Description

Title: Optical properties of chalcopyrite-type intermediate transition metal band materials from first principles
Author/s:
  • Aguilera Bonet, Irene
  • Palacios Clemente, Pablo
  • Wahnón Benarroch, Perla
Item Type: Article
Título de Revista/Publicación: Thin Solid Films
Date: August 2008
ISSN: 0040-6090
Volume: 516
Subjects:
Freetext Keywords: Chalcopyrite; intermediate band materials; optical properties
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 optical properties of a novel potential high-efficiency photovoltaic material have been studied. This material is based on a chalcopyrite-type semiconductor (CuGaS2) with some Ga atom substituted by Ti and is characterized by the formation of an isolated transition-metal band between the valence band and the conduction band. We present a study in which ab-initio density functional theory calculations within the generalized gradient approximation are carried out to determine the optical reflectivity and absorption coefficient of the materials of interest. Calculations for the host semiconductor are in good agreement with experimental results within the limitations of the approach. We find, as desired, that because of the intermediate band, the new Ti-substituted material would be able to absorb photons of energy lower than the band-gap of the host chalcopyrite. We also analyze the partial contributions to the main peaks of its spectrum.

More information

Item ID: 2408
DC Identifier: http://oa.upm.es/2408/
OAI Identifier: oai:oa.upm.es:2408
DOI: 10.1016/j.tsf.2007.12.085
Official URL: http://www.elsevier.com/wps/find/journaldescription.cws_home/504106/description#description
Deposited by: Memoria Investigacion
Deposited on: 17 Mar 2010 12:09
Last Modified: 20 Apr 2016 12:06
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