First principles were adopted to calculate the electronic structure and optical property of Sn heavily doped ZnSe, and the effects of different Sn doping ratios on the intermediate band structure of ZnSe were also investigated. The study results show that Sn heavily doped ZnSe can give rise to intermediate band structure, which is caused by interaction of all the Se-4s, Se-4p, Sn-5s, Sn-5p and Zn-5s orbitals. When the Sn doping ratio reaches 1/8, a diffused intermediate band structure is formed; and when Sn doping ratio reaches 1/4, ZnSe becomes a P typed semiconductor.

中文翻译：

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Sn重掺杂ZnSe作为有前途中间带材料的研究

采用第一性原理来计算Sn重掺杂ZnSe的电子结构和光学性质，并研究了不同Sn掺杂比对ZnSe中带结构的影响。研究结果表明，Sn重掺杂的ZnSe可以产生中间能带结构，这是由Se-4s，Se-4p，Sn-5s，Sn-5p和Zn-5s的所有轨道相互作用引起的。当Sn掺杂比达到1/8时，形成扩散的中间带结构；当Sn的掺杂比达到1/8时，形成扩散的中带结构。当Sn的掺杂比达到1/4时，ZnSe成为P型半导体。