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中国物理学会期刊

稀土元素(Y,La)掺杂ZnO的电子结构和光学性质

CSTR: 32037.14.aps.60.017101

Electronic structure and optical properties ofrare earth element (Y,La) doped in ZnO

CSTR: 32037.14.aps.60.017101
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  • 采用基于密度泛函理论的第一性原理平面波超软赝势方法,计算了未掺杂ZnO和稀土(Y,La)掺杂ZnO体系的空间结构、能带、电子态密度与光学性质.结果表明,掺杂后体系的形成能减小,稳定性变强,带隙展宽,费米能级进入导带中,体系呈金属性,载流子发生简并,形成简并半导体.定性分析了掺杂后光学性质的变化.

     

    The geometrical structures,band structures,density of states(DOS) and optical properties of undoped and doped rare earth elements(Y,La) in ZnO have been calculated from the first principles of plane wave ultra-soft pseudo-potential method based on density functional theory. After doping,the stability of structures are enhanced and the band gap becomes wider. When doped with Y(La), the Fermi energy of the system goes into the conduction band,the system shows metallicity and transforms into degenerate semiconductor. Furthermore, the change of optical properties after doping have been analyzed.

     

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