کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1814774 | 1525251 | 2008 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principle calculations of structural stability of II-O1−xVIx (II-Zn, Cd and VI-S, Se, Te) ordered chalcopyrite semiconductors
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: First-principle calculations of structural stability of II-O1−xVIx (II-Zn, Cd and VI-S, Se, Te) ordered chalcopyrite semiconductors First-principle calculations of structural stability of II-O1−xVIx (II-Zn, Cd and VI-S, Se, Te) ordered chalcopyrite semiconductors](/preview/png/1814774.png)
چکیده انگلیسی
We report the structural and electronic properties of a new class of semi conducting compound namely II-O1−x–VIx (II-Zn, Cd and VI-S, Se, Te). We have performed total energy calculations of various structures (chalcopyrite, rocksalt, zincblende, wurtzite and CuAu-I). From this study it has been found that these compounds are direct band semiconductors and from the energy considerations we found that these compounds are more stable in the chalcopyrite structure type rather than in the rock salt or wurtzite structure type. The value of band gap, bulk modulus, heat of formation, cohesive energy, the disorder parameter (gap bowing) and the refractive index are deduced and reported for the first time to our knowledge.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 403, Issues 10–11, 1 May 2008, Pages 1824–1830
Journal: Physica B: Condensed Matter - Volume 403, Issues 10–11, 1 May 2008, Pages 1824–1830
نویسندگان
R. Thangavel, M. Rajagopalan, J. Kumar,