Ab-initio valence band spectra of Al, In doped ZnO

Palacios Clemente, Pablo ORCID: https://orcid.org/0000-0001-7867-8880, Sánchez Noriega, Kefrén and Wahnón Benarroch, Perla ORCID: https://orcid.org/0000-0002-5420-2906 (2009). Ab-initio valence band spectra of Al, In doped ZnO. "Thin Solid Films", v. 517 (n. 7); pp. 2448-2451. ISSN 0040-6090. https://doi.org/10.1016/j.tsf.2008.11.037.


Title: Ab-initio valence band spectra of Al, In doped ZnO
Item Type: Article
Título de Revista/Publicación: Thin Solid Films
Date: 2009
ISSN: 0040-6090
Volume: 517
Freetext Keywords: Chalcogenides; Photovoltaic materials; Electronic structure; Photoelectron spectroscopy (PES)
Faculty: Instituto de Energía Solar (IES) (UPM)
Department: Otro
Creative Commons Licenses: Recognition - No derivative works - Non commercial

Full text

[thumbnail of Ab_initio_valence_band_spectra.pdf]
PDF - Requires a PDF viewer, such as GSview, Xpdf or Adobe Acrobat Reader
Download (562kB) | Preview


We present the structural and electronic characterization of n-doped (Aluminium or Indium) ZnO and the effect of the doping on the calculated photoelectron spectroscopy (PES) spectra. The fully-relaxed calculations have been made using the density functional theory, including a Hubbard correlation term that increases the Zn-3d states binding energy, and which matches the experimental values. The effect of Oxygen vacancies is also included in our study. Our results show that the new Al or In-donor levels appearing in the conduction band hybridize with the Oxygen-2p states and help decrease the resistivity of these doped systems as was found experimentally. The calculated PES spectra show a small enhancement in the intensity close to the chemical potential as a result of these new Al or In levels.

Funding Projects

Government of Spain
Nuevos materiales fotovoltaicos de banda intermedia basados en calcogenuros
Madrid Regional Government
Nueva generación de materiales, dispositivos y estrategias fotovoltaicas para un mejor aprovechamiento de la energía del sol

More information

Item ID: 62367
DC Identifier: https://oa.upm.es/62367/
OAI Identifier: oai:oa.upm.es:62367
DOI: 10.1016/j.tsf.2008.11.037
Official URL: https://doi.org/10.1016/j.tsf.2008.11.037
Deposited by: Biblioteca ETSI Telecomunicación
Deposited on: 25 Mar 2020 10:33
Last Modified: 30 Nov 2022 09:00
  • Logo InvestigaM (UPM)
  • Logo GEOUP4
  • Logo Open Access
  • Open Access
  • Logo Sherpa/Romeo
    Check whether the anglo-saxon journal in which you have published an article allows you to also publish it under open access.
  • Logo Dulcinea
    Check whether the spanish journal in which you have published an article allows you to also publish it under open access.
  • Logo de Recolecta
  • Logo del Observatorio I+D+i UPM
  • Logo de OpenCourseWare UPM