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中国物理学会期刊

Mg掺杂ZnO所致的禁带宽度增大现象研究

CSTR: 32037.14.aps.55.4809

Investigation on the broadening of band gap of wurtzite ZnO by Mg-doping

CSTR: 32037.14.aps.55.4809
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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及不同量Mg掺杂ZnO合金的电子结构.理论计算表明,Mg的掺杂导致ZnO晶体的禁带宽度增大.研究发现,Zn 4s态决定导带底的位置,Mg的掺入导致Zn 4s态向高能端的偏移是导致禁带宽度增大的根本原因.

     

    The electronic structure of pure and Mg-doped wurtzite ZnO has been investigated by using first-principles ultrasoft pseudopotential method in the generalized gradient approximation. The calculation indicates that the band gap of ZnO broadens with increasing Mg-doping concentrations. Our work shows that the bottom of conduction band is determined by the Zn 4s electron states which can shift to a higher energy due to Mg-doping.

     

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