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Descripción
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| According to previous electronic structure calculations, substituting in CuGaS2 chalcopyrite some Ga atoms by Ti or Cr gives an intermediate band material that could lead to new photovoltaic cells of higher efficiency. New DFT calculations are now carried out to check the thermodynamic viability of such substituted structures. Total energy, disorder entropy and vibration (phonon) contributions are combined to obtain the free energy of formation of those materials from the closest known stable compounds. Except for low substitution levels and high temperatures, the substituted structures appear to be less stable than the simpler compounds, but to a extent smaller than Mn-doped GaAs, which can however be experimentally obtained. The solubility is computed to be lower for Ti than for Cr; the latter shows also some tendency to clustering. Hydrothermal synthesis of Cu(Ga,Cr)S2 has been undertaken, and characterization results suggest that the desired intermediate band electronic structure has been obtained. | |
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Internacional
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Si |
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Nombre congreso
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22nd European Photovoltaic Solar Energy Conference |
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Tipo de participación
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960 |
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Lugar del congreso
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Milán, Italia |
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Revisores
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Si |
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ISBN o ISSN
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3-936338-22-1 |
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DOI
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Fecha inicio congreso
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03/09/2007 |
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Fecha fin congreso
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07/09/2007 |
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Título de las actas
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