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中国物理学会期刊

N,Ga共掺杂实现p型ZnO的第一性原理研究

CSTR: 32037.14.aps.57.5828

First-principle study of N,Ga codoped p-type ZnO

CSTR: 32037.14.aps.57.5828
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  • 采用第一性原理的超软赝势方法,研究了纤锌矿ZnO在本征及N-Ga,2N-Ga共掺杂情况下的几何结构、能带、电子态密度.结果显示,共掺杂N-Ga构型具有更稳定的结构.研究还发现:共掺杂2N-Ga的ZnO结构有效地提高了载流子浓度,非局域化特征明显,更有利于获得p型ZnO.

     

    The geometric structure,band structure and density of state of pure and N-Ga,2N-Ga codoped wurtzite ZnO have been investigated by first-principles ultrasoft pseudopotential method in the generalized gradient approximation. The calculation results show that the codoped structure N-Ga has better stability. Our work indicates that,the carrier concentration is increased in the 2N-Ga codoped configuration where the delocalized features are obvious,and this structure is more in favor of the formation of p-type ZnO.

     

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