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中国物理学会期刊

纤锌矿CdxZn1-xO电子结构的第一性原理研究

CSTR: 32037.14.aps.57.7814

First-principle calculation of electronic structure of the wurtzite CdxZn1-xO

CSTR: 32037.14.aps.57.7814
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  • 采用第一性原理的平面波超软赝势方法,计算了纤锌矿ZnO及不同量Cd掺杂ZnO的电子结构.计算结果表明,Cd的掺杂导致ZnO晶体的禁带宽度变窄.主要原因在于Cd的掺入导致Zn4s轨道中能级越来越低的电子参与作用,使得决定导带底的反键Zn 4s态能级逐渐降低,同时由pd反键轨道控制的价带顶能级逐渐升高.

     

    The electronic structures of pure and Cd-doped wurtzite ZnO have been investigated by using first-principle ultrasoft pseudopotential approach of the plane wave. The calculation indicates that the band gap of ZnO is reduced by Cd doping. With increasing Cd-doping concentration, the lower energy states of Zn 4s orbital can take part in hybridization, so that the conduction band of minimum determined by the antibonding Zn 4s states can shift to the lower energy, and the energy of antibonding pd states which control the valence band of maximum becomes higher.

     

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