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First-principles study on the effects of high Al doped on the band gap and absorption spectrum of ZnO

Hou Qing-Yu Dong Hong-Ying Ying Chun Ma Wen

First-principles study on the effects of high Al doped on the band gap and absorption spectrum of ZnO

Hou Qing-Yu, Dong Hong-Ying, Ying Chun, Ma Wen
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Publishing process
  • Received Date:  04 January 2012
  • Accepted Date:  18 January 2012
  • Published Online:  05 August 2012

First-principles study on the effects of high Al doped on the band gap and absorption spectrum of ZnO

  • 1. College of Sciences, Inner Mongolia University of Technology, Hohhot 010051, China;
  • 2. School of Chemical Engineering, Inner Mongolia University of Technology, Hohhot 010051, China;
  • 3. Material Science, Inner Mongolia University of Technology, Hohhot 010051, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant No. 51062012), the Natural Science Foundation of Inner Mongolia Autonomous Region, China (Grant Nos. 2010MS0801, 2010BS0604), and the "Spring Sunshine" Project of Ministry of Education of China.

Abstract: According to the density functional theory, using first-principles plane-wave ultrasoft pseudopotential method, we set two different kinds of Zn1-xAlxO supercell models of substituting Zn atom with Al atom and optimige the geomertries for the two models. The total density of states and the band structures are also calculated. The results show that in a range of high doping concentration, when the doping concentration of Al atoms increases, the band gap will be decrease, blue shift will decrease, which accords with the experimental results.

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