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首页> 外文期刊>Physica, B. Condensed Matter >Theoretical investigations of the effect of vacancies on the geometric and electronic structures of zinc sulfide
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Theoretical investigations of the effect of vacancies on the geometric and electronic structures of zinc sulfide

机译：空位对硫化锌几何和电子结构影响的理论研究

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The effects of S-vacancy and Zn-vacancy on the geometric and electronic structures of zinc blende ZnS are investigated by the first-principles calculation of the plane wave ultrasoft pseudopotential method based on the density functional theory. The results demonstrate that both S-vacancy and Zn-vacancy decrease the cell volume and induce slight deformation of the perfect ZnS. Furthermore, this change of geometric structure caused by Zn-vacancy is more obvious than the one due to the S-vacancy. The formation energy of S-vacancy is higher than that of Zn-vacancy, indicating that Zn-vacancy is easier to form than S-vacancy in ZnS crystal. Electronic structure analysis shows that Zn-vacancy increases the band-gap of ZnS from 2.03 eV to 2.15 eV, while the S-vacancy has almost no effect on the band-gap of ZnS. Bond population analysis shows that Zn-vacancy increases covalence character of the Zn-S bonds around Zn-vacancy, while S-vacancy shows a relatively weak effect on the covalence character of Zn-S bonds.
机译：通过基于密度泛函理论的平面波超软pseudo势方法的第一性原理研究，研究了S-空位和Zn-空位对ZnS共混物ZnS几何和电子结构的影响。结果表明，S-空位和Zn-空位均降低了细胞体积并诱导了理想ZnS的轻微变形。此外，由锌空位引起的这种几何结构变化比由于S空位引起的几何结构变化更为明显。 S空位的形成能比Zn空位的形成能高，表明ZnS晶体中Zn空位比S空位更容易形成。电子结构分析表明，Zn-空位使ZnS的带隙从2.03eV增加到2.15eV，而S-空位对ZnS的带隙几乎没有影响。键族分析表明，Zn-空位增加了Zn-S键周围的Zn-S键的共价特性，而S-空位对Zn-S键的共价特性影响相对较弱。

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