کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1560516 | 1513919 | 2014 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles prediction the effect of lattice deformation on thermoelectric properties of CuGaTe2
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
سایر رشته های مهندسی
مکانیک محاسباتی
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چکیده انگلیسی
Under several strains, the band structures of CuGaTe2 are calculated with modified Becke-Johnson potential via full-potential all-electron linearized augmented plane wave method. It is found that the uppermost light and heavy valence bands converge at â0.5% compressive strain. Based on the electronic structure calculations, we investigate their thermoelectric properties by semi-classical Boltzmann transport theory. The results suggest that CuGaTe2 at â0.5% compressive strain displays the highest value of Seebeck coefficient. The in-plane and out-of-plane power factors over relaxation time can be increased under compressive strain. The optimal p-type doping concentrations are estimated based on the predicted maximum values of power factors.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 90, July 2014, Pages 143-147
Journal: Computational Materials Science - Volume 90, July 2014, Pages 143-147
نویسندگان
Li Xue, Bin Xu, Degang Zhao, Lin Yi,