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Descripción
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| An exhaustive study of compounds with unusual electronic structure used as new efficient photovoltaic materials is presented. These intermediate band materials obtained by selective substitution of atoms of a host semiconductor by transition metals present a narrow, partiallyfilled band inside the semiconductor band-gap, separated from host valence and conduction bands. Therefore additional current carriers can be obtained from the absorption of low energy photons enabling electrons to get the conduction band through the intermediate band. Although standard DFT is a suitable tool for our purposes, in order to enhance prediction capabilities for these new materials there are some features, i.e. host semiconductor gap, which can be improved with advanced methods let be GW, exact exchange or hybrid functionals. Exact exchange studies have been done in several candidates for intermediate band material as well as advanced analysis of the correlation effect. Exact exchange method was implemented in our group within SIESTA. For the moment these studies have contributed to support the reliability of the prediction of intermediate band materials to such an extent that experimental samples are being grown. | |
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Internacional
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Si |
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Nombre congreso
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DPG Conference 2008, Symposium Exact Exchange and Hybrid functional meet quasi particle energy calculations (SYEC) |
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Tipo de participación
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960 |
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Lugar del congreso
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Berlin, Germany |
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Revisores
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Si |
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ISBN o ISSN
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00-0000-0000 |
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DOI
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Fecha inicio congreso
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25/02/2008 |
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Fecha fin congreso
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29/02/2008 |
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Desde la página
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0 |
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Hasta la página
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0 |
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Título de las actas
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SYEC 3.3 |