Observatorio de I+D+i UPM

Memorias de investigación
Communications at congresses:
Role of emerging methods in advanced DFT study of novel compunds with efficiency photovoltaic applications
Year:2008
Research Areas
  • Electronic circuits,
  • Electronic devices,
  • Magnetic materials
Information
Abstract
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.
International
Si
Congress
DPG Conference 2008, Symposium Exact Exchange and Hybrid functional meet quasi particle energy calculations (SYEC)
960
Place
Berlin, Germany
Reviewers
Si
ISBN/ISSN
00-0000-0000
Start Date
25/02/2008
End Date
29/02/2008
From page
0
To page
0
SYEC 3.3
Participants
  • Autor: Irene Aguilera (Instituto de Energía Solar)
  • Autor: Pablo Palacios (Instituto de Energía Solar)
  • Autor: Jose Carlos Conesa (ICP-CSIC)
  • Autor: Perla Wahnon Benarroch (UPM)
  • Autor: J.J. Fernández (UNED)
  • Autor: Kefrén Sánchez (Instituto de Energía Solar)
Research Group, Departaments and Institutes related
  • Creador: Grupo de Investigación: Silicio y Nuevos Conceptos para Células Solares
  • Departamento: Tecnologías Especiales Aplicadas a la Telecomunicación
  • Centro o Instituto I+D+i: Instituto de Energía Solar
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