Ab initio electronic structure calculations for metallic intermediate band formation in photovoltaic materials

Wahnón Benarroch, Perla and Tablero Crespo, César (2002). Ab initio electronic structure calculations for metallic intermediate band formation in photovoltaic materials. "Physical Review B", v. 65 (n. 16); pp.. ISSN 1098-0121. https://doi.org/10.1103/PhysRevB.65.165115.

Description

Title: Ab initio electronic structure calculations for metallic intermediate band formation in photovoltaic materials
Author/s:
  • Wahnón Benarroch, Perla
  • Tablero Crespo, César
Item Type: Article
Título de Revista/Publicación: Physical Review B
Date: 2002
ISSN: 1098-0121
Volume: 65
Subjects:
Freetext Keywords: Photovoltaic materials; intermediate band
Faculty: E.T.S.I. Telecomunicación (UPM)
Department: Tecnología Fotónica y Bioingeniería
Creative Commons Licenses: Recognition - No derivative works

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Abstract

A metallic isolated band in the middle of the band gap of several III-V semiconductors has been predicted as photovoltaic materials with the possibility of providing substantially enhanced efficiencies. We have investigated the electronic band structures and lattice constants of GanAsmM and GanPmM with M5Sc, Ti, V, and Cr, to identify whether this isolated band is likely to exist by means of accurate calculations. For this task, we use the SIESTA program, an ab initio periodic density-functional method, fully self consistent in the localdensity approximation. Norm-conserving, nonlocal pseudopotentials and confined linear combination of atomic orbitals have been used. We have carried out a case study of GanAsmTi and GanPmTi energy-band structure including analyses of the effect of the basis set, fine k-point mesh to ensure numerical convergence, structural parameters, and generalized gradient approximation for exchange and correlation corrections. We find the isolated intermediate band when one Ti atom replaces the position of one As ~or P! atom in the crystal structure. For this kind of compound we show that the intermediate band relative position inside the band gap and width are sensitive to the dynamic relaxation of the crystal and the size of the basis set.

Funding Projects

TypeCodeAcronymLeaderTitle
Government of SpainTIC2000-1339-C02-02UnspecifiedUnspecifiedUnspecified
Government of Spain2FD97-0332-C03-01UnspecifiedUnspecifiedUnspecified

More information

Item ID: 61428
DC Identifier: http://oa.upm.es/61428/
OAI Identifier: oai:oa.upm.es:61428
DOI: 10.1103/PhysRevB.65.165115
Official URL: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.65.165115
Deposited by: Biblioteca ETSI Telecomunicación
Deposited on: 18 Mar 2020 15:52
Last Modified: 18 Mar 2020 15:52
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