First principles calculation of isolated intermediate bands formation in a transition metal-doped chalcopyrite-type semiconductor

Palacios Clemente, Pablo and Sánchez Noriega, Kefrén and Conesa Cegarra, José Carlos and Wahnón Benarroch, Perla (2006). First principles calculation of isolated intermediate bands formation in a transition metal-doped chalcopyrite-type semiconductor. "Physica Status Solidi A - Applications and Materials Science", v. 203 (n. 6); pp. 1395-1401. ISSN 1862-6300. https://doi.org/10.1002/pssa.200566179.

Description

Title: First principles calculation of isolated intermediate bands formation in a transition metal-doped chalcopyrite-type semiconductor
Author/s:
  • Palacios Clemente, Pablo
  • Sánchez Noriega, Kefrén
  • Conesa Cegarra, José Carlos
  • Wahnón Benarroch, Perla
Item Type: Article
Título de Revista/Publicación: Physica Status Solidi A - Applications and Materials Science
Date: 2006
ISSN: 1862-6300
Volume: 203
Subjects:
Faculty: Instituto de Energía Solar (IES) (UPM)
Department: Otro
Creative Commons Licenses: Recognition - No derivative works - Non commercial

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Abstract

Density Functional Theory (DFT) calculations at the GGA level have been carried out for Ti-substituted chalcopyrite-type CuGaS2, as it might constitute an intermediate band material of the kind that has been proposed to lead to enhanced efficiency photovoltaic cells. According to these calculations an intermediate band appears when Ti substitutes Ga at a 25% level in this structure, resulting in a magnetic half- metallic compound. This intermediate band slightly overlaps the conduction band and, when a higher accuracy calculation approach like the introduction of a Hubbard-type empirical correction is used (GGA+U method), it splits leaving a filled narrow band, well isolated inside the band gap. Considering the nanocrystalline form in which these chalcopyrite-type compounds are used in solar cells, an assessment of the effects of a small crystal size in this system have been carried out with a slab model. In this calculation a decreased bandgap width is observed, which can be as a result of surface termination effects.

Funding Projects

TypeCodeAcronymLeaderTitle
FP6SES6-CT-2003-502620FULLSPECTRUMUnspecifiedA new PV wave making more efficient use of the solar spectrum
Government of SpainMAT2004-04631UnspecifiedUnspecifiedUnspecified

More information

Item ID: 62344
DC Identifier: http://oa.upm.es/62344/
OAI Identifier: oai:oa.upm.es:62344
DOI: 10.1002/pssa.200566179
Deposited by: Biblioteca ETSI Telecomunicación
Deposited on: 24 Mar 2020 11:18
Last Modified: 24 Mar 2020 11:18
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