Energetics of formation of TiGa3As4 and TiGa3P4 intermediate band materials

Palacios Clemente, Pablo and Wahnón Benarroch, Perla and Pizzinato, Sara and Conesa Cegarra, José Carlos (2006). Energetics of formation of TiGa3As4 and TiGa3P4 intermediate band materials. "The Journal of Chemical Physics", v. 124 (n. 014711); pp. 1-5. ISSN 0021-9606. https://doi.org/10.1063/1.2140695.

Description

Title: Energetics of formation of TiGa3As4 and TiGa3P4 intermediate band materials
Author/s:
  • Palacios Clemente, Pablo
  • Wahnón Benarroch, Perla
  • Pizzinato, Sara
  • Conesa Cegarra, José Carlos
Item Type: Article
Título de Revista/Publicación: The Journal of Chemical Physics
Date: 2006
ISSN: 0021-9606
Volume: 124
Subjects:
Freetext Keywords: Semiconductors,Solar cells,Crystal structure,Entropy Free energy
Faculty: Instituto de Energía Solar (IES) (UPM)
Department: Otro
Creative Commons Licenses: Recognition - No derivative works - Non commercial

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Abstract

Using density functional theory quantum methods, total energy values and vibrational properties have been computed, and thermodynamic properties evaluated, for Ti-substituted GaAs and GaP, proposed as candidates for intermediate band photovoltaic cells. The calculations predict that the formation of these materials from the binary compounds implies an increase in total energy (that is ascribed largely to the change in coordination undergone by Ti, from six-fold to four-fold, and thus phase separation rather than mixed compound formation would be favored. However, the mentioned increase is not larger for the arsenide case it is actually smaller than that predicted for Mn-substituted GaAs, a material which has been experimentally made, and therefore the obtention of these Ti-substituted materials is expected to be feasible as well. Vibrational and disorder entropy contributions to the formation free energy of the ternary compounds have been also computed; they compensate partially for the total energy increase, and indicate that the thermodynamic feasibility of the materials synthesis improves for low Ti concentrations and high temperature conditions

Funding Projects

TypeCodeAcronymLeaderTitle
FP7SES-CT-2003-502620FULLSPECTRUMUnspecifiedUnspecified
Government of SpainMAT2004-04631UnspecifiedUnspecifiedUnspecified

More information

Item ID: 62068
DC Identifier: http://oa.upm.es/62068/
OAI Identifier: oai:oa.upm.es:62068
DOI: 10.1063/1.2140695
Official URL: https://aip.scitation.org/doi/10.1063/1.2140695
Deposited by: Biblioteca ETSI Telecomunicación
Deposited on: 24 Mar 2020 07:22
Last Modified: 24 Mar 2020 07:23
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