Electronic and atomic structure of complex defects in Al- and Ga-highly doped ZnO films

Menéndez Proupin, Eduardo; Palacios Clemente, Pablo y Wahnon Benarroch, Perla (2015). Electronic and atomic structure of complex defects in Al- and Ga-highly doped ZnO films. "Materials Chemistry and Physics", v. 160 ; pp. 420-428. ISSN 0254-0584. https://doi.org/10.1016/j.matchemphys.2015.05.012.

Descripción

Título: Electronic and atomic structure of complex defects in Al- and Ga-highly doped ZnO films
Autor/es:
  • Menéndez Proupin, Eduardo
  • Palacios Clemente, Pablo
  • Wahnon Benarroch, Perla
Tipo de Documento: Artículo
Título de Revista/Publicación: Materials Chemistry and Physics
Fecha: Junio 2015
Volumen: 160
Materias:
Escuela: E.T.S. de Ingeniería Aeronáutica y del Espacio (UPM)
Departamento: Física Aplicada a las Ingenierías Aeronáutica y Naval
Licencias Creative Commons: Reconocimiento - Sin obra derivada - No comercial

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Resumen

Point defects in Ga- and Al-doped ZnO thin films are studied by means of first principles electronic structure calculations. Candidate defects are identified to explain recently observed differences in electrical and spectroscopical behavior of both systems. Substitutional doping in Ga-ZnO explain the metallic behavior of the electrical properties. Complexes of interstitial oxygen with substitutional Ga can behave as acceptor and cause partial compensation, as well as gap states below the conduction band minimum as observed in photoemission experiments. Zn vacancies can also act as compensating acceptors. On the other hand, the semiconducting behavior of Al-ZnO and the small variation in the optical gap compared with pure ZnO, can be explained by almost complete compensation between acceptor Zn vacancies and substitutional Al donors. Interstitial Al can also be donor levels and can be the origin of the small band observed in photoemission experiments below the Fermi level. Combinations of substitutional Al with interstitial oxygen can act simultaneously as compensating acceptor and generator o the mentioned photoemission band. The theoretical calculations have been done using density functional theory (DFT) within the generalized gradient approximation with onsite Coulomb interaction. In selected cases, DFT calculations with semilocal-exact exchange hybrid functionals have been performed. Results explain photoelectron spectra of Ga-ZnO and Al-ZnO at the corresponding doping levels.

Proyectos asociados

TipoCódigoAcrónimoResponsableTítulo
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Más información

ID de Registro: 40991
Identificador DC: http://oa.upm.es/40991/
Identificador OAI: oai:oa.upm.es:40991
Identificador DOI: 10.1016/j.matchemphys.2015.05.012
URL Oficial: http://www.sciencedirect.com/science/article/pii/S0254058415300729
Depositado por: Memoria Investigacion
Depositado el: 30 Sep 2016 11:25
Ultima Modificación: 30 Sep 2016 11:25
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