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Citation: ZHANG Li-Min, FAN Guang-Han, DING Shao-Feng. First-principles Calculation of AlN Electronic Structure by Doping with Mg and Zn[J]. Acta Physico-Chimica Sinica, ;2007, 23(10): 1498-1502. doi: 10.3866/PKU.WHXB20071003 shu

First-principles Calculation of AlN Electronic Structure by Doping with Mg and Zn

1.
Institute of Opto-Electronic Materials and Technology, South China Normal University, Guangzhou 510631, P. R. China

Received Date: 25 April 2007
Available Online: 28 August 2007

The geometry structure of Mg, Zn doped 32-atom supercell of AlN was optimized by adopting the method of ultra-soft pseudopotential technology of total energy-plane wave based upon the density functional theory(DFT). Cell parameters of both doped and undoped were calculated theoretically. Band structures, binding energies,partial density of states, mulliken charges, and electron density differences of doped AlN crystals were calculated and analyzed in detail. The results revealed that Mg , Zn substituting for Al provided many states of holes. The p-type conduction was obtained. And Mg was a better p-type dopant than Zn.
- AlN; p-type doped; Electronic structure; Density functional theory; First-principles
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