Theoretical investigation of sulfur defects on structural, electronic,and elastic properties of ZnSe semiconductor

查看全文 作　　者：Muhammad [1]Zafar;Shabbir [1]Ahmed;[1]M.Shakil;[1]M.A.Choudhary;[2]K.Mahmood

机构地区：[1]Simulation Laboratory,Department of Physics,The Islamia University of Bahawalpur 63100,Pakistan;[2]Department of Physics,GC University,Faisalabad 68000,Pakistan

出　　处：《Chinese Physics B》索引2015年第24卷第7期,共6页

摘　　要：The structural, electronic, and elastic properties of Zn Se1-xSx for the zinc blende structures have been studied by using the density functional theory. The calculations were performed using the plane wave pseudopotential method, as implemented in Quantum ESPRESSO. The exchange-correlation potential is treated with the local density approximation pz-LDA for these properties. Moreover, LDA+U approximation is employed to treat the 'd' orbital electrons properly. A comparative study of the band gap calculated within both LDA and LDA+U schemes is presented. The analysis of results show considerable improvement in the calculation of band gap. The inclusion of compositional disorder increases the values of all elastic constants. In this study, it is found that elastic constants C11, C12, and C44 are mainly influenced by the compositional disorder. The obtained results are in good agreement with literature. 关键词：闪锌矿结构弹性性能电子 ZNSE 半导体缺陷密度泛函理论局域密度近似

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Theoretical investigation of sulfur defects on structural, electronic,and elastic properties of ZnSe semiconductor

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