کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1671216 | 1008912 | 2009 | 4 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Ab-initio valence band spectra of Al, In doped ZnO Ab-initio valence band spectra of Al, In doped ZnO](/preview/png/1671216.png)
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.
Journal: Thin Solid Films - Volume 517, Issue 7, 2 February 2009, Pages 2448–2451