کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
10714291 1025584 2012 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ab initio calculations of band structure and thermophysical properties for SnS2 and SnSe2
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
Ab initio calculations of band structure and thermophysical properties for SnS2 and SnSe2
چکیده انگلیسی
The electronic band structure and elastic constants of SnS2 and SnSe2 have been calculated by using density-functional theory (DFT). The calculated band structures show that SnS2 and SnSe2 are both indirect band gap semiconductors. The upper valence bands originate mainly from Sp and Snd electrons, while the lowest conduction bands are mainly from (S, Se) p and Sns states. The calculated elastic constants indicate that the bonding strength along the [100] and [010] direction is stronger than that along the [001] direction and the shear elastic properties of the (010) plane are anisotropic for SnS2 and SnSe2. Both compounds exhibit brittle behavior due to their low B/G ratio. Relationships among volumes, the heat capacity, thermal expansion coefficients, entropy, vibrational energy, internal energy, Gibbs energy and temperature at various pressures are also calculated by using the Debye mode in this work.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 407, Issue 7, 1 April 2012, Pages 1146-1152
نویسندگان
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