AB-Initio Modeling of Intermediate Band Materials Based on Metal-Doped Chalcopyrite Compounds

Wahnón Benarroch, Perla and Palacios Clemente, Pablo and Sánchez Noriega, Kefrén and Aguilera Bonet, Irene and Conesa Cegarra, José Carlos (2006). AB-Initio Modeling of Intermediate Band Materials Based on Metal-Doped Chalcopyrite Compounds. In: "IEEE 4th World Conference on Photovoltaic Energy Conference", 7-12 may 2006, Waikoloa, Hawai, USA. ISBN 1-4244-0016-3. pp. 63-66. https://doi.org/10.1109/WCPEC.2006.279347.

Description

Title: AB-Initio Modeling of Intermediate Band Materials Based on Metal-Doped Chalcopyrite Compounds
Author/s:
  • Wahnón Benarroch, Perla
  • Palacios Clemente, Pablo
  • Sánchez Noriega, Kefrén
  • Aguilera Bonet, Irene
  • Conesa Cegarra, José Carlos
Item Type: Presentation at Congress or Conference (Article)
Event Title: IEEE 4th World Conference on Photovoltaic Energy Conference
Event Dates: 7-12 may 2006
Event Location: Waikoloa, Hawai, USA
Title of Book: 2006 IEEE 4th World Conference on Photovoltaic Energy Conference
Date: 2006
ISBN: 1-4244-0016-3
Subjects:
Faculty: Instituto de Energía Solar (IES) (UPM)
Department: Otro
Creative Commons Licenses: Recognition - No derivative works - Non commercial

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Abstract

Results of quantum calculations in M-doped chalcopyrite Cu4MGa3S8 (with M=Ti, V, Cr or Mn) are evaluated. The purpose of this work is the quest of a compound which possesses an isolated narrow partiallyfilled electronic band sited into the host semiconductor bandgap. The aforementioned material could be useful for designing novel solar cells with very high efficiency. Density Functional Theory calculations in the spinpolarized GGA approach have been carried out in all cases for obtain band dispersion diagrams and densities of electronic states. For the systems having Cr and Ti as dopants, where the results reveal promising features, an advanced DFT+U formalism has been used to ascertain their properties with higher certainty. Finally, after having reasoned that Cu4TiGa3S8 has the desired features, a prediction of its energetic feasibility has been formulated.

Funding Projects

TypeCodeAcronymLeaderTitle
FP6SES6-CT-2003-502620FULLSPECTRUMUnspecifiedA new PV wave making more efficient use of the solar spectrum
Government of SpainMAT2004-04631UnspecifiedUnspecifiedUnspecified
Madrid Regional GovernmentS-05050/ENE/0310NUMANCIA-MAUnspecifiedUnspecified

More information

Item ID: 62064
DC Identifier: http://oa.upm.es/62064/
OAI Identifier: oai:oa.upm.es:62064
DOI: 10.1109/WCPEC.2006.279347
Official URL: https://ieeexplore.ieee.org/document/4059562
Deposited by: Biblioteca ETSI Telecomunicación
Deposited on: 24 Mar 2020 07:31
Last Modified: 24 Mar 2020 07:31
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