کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10714131 | 1025569 | 2012 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical investigations of the effect of vacancies on the geometric and electronic structures of zinc sulfide
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
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 2.03Â eV to 2.15Â 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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 407, Issue 18, 15 September 2012, Pages 3888-3892
Journal: Physica B: Condensed Matter - Volume 407, Issue 18, 15 September 2012, Pages 3888-3892
نویسندگان
Jinhuan Yao, Yanwei Li, Ning Li, Shiru Le,