Ab-initio spin polarized electronic structure calculations for TixGanAsm photovoltaic materials

Wahnón Benarroch, Perla and Palacios Clemente, Pablo and Fernández Sánchez, Julio Juan and Tablero Crespo, César (2005). Ab-initio spin polarized electronic structure calculations for TixGanAsm photovoltaic materials. "Journal of Materials Science", v. 40 (n. 6); pp. 1383-1386. ISSN 0022-2461.

Description

Title: Ab-initio spin polarized electronic structure calculations for TixGanAsm photovoltaic materials
Author/s:
  • Wahnón Benarroch, Perla
  • Palacios Clemente, Pablo
  • Fernández Sánchez, Julio Juan
  • Tablero Crespo, César
Item Type: Article
Título de Revista/Publicación: Journal of Materials Science
Date: 2005
ISSN: 0022-2461
Volume: 40
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

A half-metallic isolated band in the band-gap of GaAs and GaP semiconductors has been found for Ti and Sc transition metal impurities and proposed as highly-efficient photovoltaic materials. In this paper, we have investigated by first principle calculations, the spin polarized and non-polarized dispersion band structures and lattice constants of Ga3As4Ti and Ga4As3Ti alloy semiconductor compounds. We have carried out a comparative study of these compounds in order to identify the basic features of the isolated intermediate band formation in the semiconductor band-gap. We use an ab-initio fully self-consistent density functional theory method in the local density approximation (LDA), with norm-conserving, non-local pseudopotentials for core electrons. To assess the results, we first determined the electronic properties of GaAs and compared them with the experimental results. We find that spin wave functions of the polarized Ga„AsmTi compounds noticeably modify the nature and properties of the intermediate band that have already shown in the corresponding paramagnetic compounds.

Funding Projects

TypeCodeAcronymLeaderTitle
Government of SpainMAT2002-01076UnspecifiedUnspecifiedUnspecified
FP6SES6-CT-2003-502620FULLSPECTRUMUnspecifiedA new PV wave making more efficient use of the solar spectrum

More information

Item ID: 62053
DC Identifier: http://oa.upm.es/62053/
OAI Identifier: oai:oa.upm.es:62053
Official URL: https://link.springer.com/article/10.1007/s10853-005-0570-6
Deposited by: Biblioteca ETSI Telecomunicación
Deposited on: 23 Mar 2020 11:03
Last Modified: 23 Mar 2020 11:03
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