Chem. J. Chinese Universities ›› 2009, Vol. 30 ›› Issue (11(1)): 29.

• Articles • Previous Articles     Next Articles

First-principles Study of Electronic Structure of Doped CuAlO2

GAO Hai-Gen, ZHOU Jian, LU Ming-Hui*, CHEN Yan-Feng   

  1. National Laboratory of Solid State Microstructures and Department of Materials Science and Engineering, Nanjing University, Nanjing 210093, China
  • Received:2009-07-28 Online:2009-11-30 Published:2009-11-30
  • Contact: LU Ming-Hui. E-mail: zhoujian@gmail.com
  • Supported by:

    Supported by the State Key Program for Basic Research of China and the National Nature Science Foundation of China(No. 50632030) and Changjiang Scholars and Innovative Research Team in University(PCSIRT).

Abstract:

We used first-principles method to study the electronic properties and conductivity of CuAlO2 doped with Mg, Be and S. The results show that the number of carriers increases and the effective masses reduce in the Mg doped CuAlO2, which can explain the enhanced conductivity of CuAlO2 by Mg doping observed in the experiment. We also calculated electronic structure of CuAlO2 doped with Be and S, and found the results are similar to that of Mg doped one. It isbelieved that the Be and S doped CuAlO2 also have higher conductivity than the pure one.

Key words: First-principles method; CuAlO2; Conductivity; p-Type doping

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