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

THIN SOLID FILMS

卷:517

Article; Proceedings Paper

Palacios, P.^1,2  Sanchez, K.^1,2  Wahnon, P.^1,2 

[1] UPM, ETSI Telecomunicac, Inst Energia, Madrid 28040, Spain

[2] UPM, ETSI Telecomunicac, Dpt Tecnol Especiales, Madrid 28040, Spain

关键词: Chalcogenides;    Photovoltaic materials;    Electronic structure;    Photoelectron spectroscopy (PES);   

DOI  :  10.1016/j.tsf.2008.11.037

来源: Elsevier

【 摘 要 】

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. (C) 2008 Elsevier B.V. All rights reserved.

【 授权许可】

Free