Thermodynamics of the Formation of Ti- and Cr-doped CuGaS2 Intermediate-band Photovoltaic Materials

Palacios Clemente, Pablo and Aguilera Bonet, Irene and Wahnón Benarroch, Perla and Conesa Cegarra, José Carlos (2008). Thermodynamics of the Formation of Ti- and Cr-doped CuGaS2 Intermediate-band Photovoltaic Materials. "Journal of Physical Chemistry C", v. 112 (n. 25); pp. 9525-9529. ISSN 1932-7447. https://doi.org/10.1021/jp0774185.

Description

Title: Thermodynamics of the Formation of Ti- and Cr-doped CuGaS2 Intermediate-band Photovoltaic Materials
Author/s:
  • Palacios Clemente, Pablo
  • Aguilera Bonet, Irene
  • Wahnón Benarroch, Perla
  • Conesa Cegarra, José Carlos
Item Type: Article
Título de Revista/Publicación: Journal of Physical Chemistry C
Date: 2008
ISSN: 1932-7447
Volume: 112
Subjects:
Freetext Keywords: Intermediate-band Photovoltaic Materials; thermodynamics
Faculty: E.T.S.I. Telecomunicación (UPM)
Department: Otro
Creative Commons Licenses: Recognition - No derivative works - Non commercial

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Abstract

Following previous electronic structure calculations that indicated that the substitution of part of the Ga atoms in CuGaS2 chalcopyrite by Ti or Cr produces an intermediate band material that could make new photovoltaic cells of enhanced efficiency possible, new DFT calculations have now been carried out to assess the thermodynamic viability of these substituted structures. Calculations of the total energy, disorder entropy, and vibration (phonon) contributions are combined to obtain the free energy of formation of those materials relative to a combination of the most closely related known stable compounds into which they could decompose. It is found that, except for low substituent concentrations and high temperatures, the substituted structures are less stable than the combination of simpler compounds (the formation of which would thus be more favorable), but to a smaller extent than that previously found for Mn-doped GaAs, which can be prepared in the laboratory. The solubility is computed to be lower for Ti than for Cr; the latter also has a tendency to cluster.

Funding Projects

TypeCodeAcronymLeaderTitle
FP6SES-CT-2003-502620FULLSPECTRUMUnspecifiedA new PV wave making more efficient use of the solar spectrum
Government of SpainCSD-2006-0004GENESIS-FVUnspecifiedInvestigación en materia de una nueva generación de materiales, células y sistemas para la conversión fotovoltaica
Government of SpainMAT2006-10618CALIBANDUnspecifiedNuevos materiales fotovoltaicos de banda intermedia basados en calcogenuros

More information

Item ID: 62646
DC Identifier: https://oa.upm.es/62646/
OAI Identifier: oai:oa.upm.es:62646
DOI: 10.1021/jp0774185
Official URL: https://pubs.acs.org/doi/10.1021/jp0774185
Deposited by: Biblioteca ETSI Telecomunicación
Deposited on: 01 Jun 2020 12:07
Last Modified: 01 Jun 2020 12:07
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