Abstract In this paper, first principles were adopted to calculate the electronic structure and optical properties of ZnO heavily doped by Sn for intermediate band materials, and we also investigated the effects of different Sn doping ratios on the intermediate band structure of ZnO. The results show that Sn heavily doped ZnO can form effective intermediate band, and it is caused by hybrids of Sn-s and O-p orbitals. When the Sn doping ratio reaches 1/8, an intermediate band structure with excellent optical properties can be formed. When Sn doping ratio reaches 1/4, ZnO shows electrical conductivity of alloy.

中文翻译：

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基于第一性原理的Sn重掺杂ZnO杂质中间带材料的理论研究

摘要 本文采用第一性原理计算了重掺杂Sn的ZnO中能带材料的电子结构和光学性质，并研究了不同Sn掺杂比例对ZnO中能带结构的影响。结果表明Sn重掺杂ZnO可以形成有效的中间带，这是由Sn-s和Op轨道的杂化引起的。当Sn掺杂比达到1/8时，可以形成具有优异光学性能的中间能带结构。当Sn掺杂比例达到1/4时，ZnO表现出合金的导电性。