کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7920182 | 1511487 | 2018 | 19 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Analysis of electronic, thermal, and thermoelectric properties of the half-Heusler CrTiSi material using density functional theory
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
In this study, we investigated the electronic structure, thermal, and thermoelectric properties of half-Heusler CrTiSi based on first-principles calculations. CrTiSi is an indirect band gap semiconductor with a band gap of 0.65â¯eV in the spin-up state. The presence of flat energy bands along the L and X directions indicates large effective masses for the charge carriers. CrTiSi has promising thermoelectric properties according to the high Seebeck coefficient, very larger power factor, and moderate thermal conductivity at room temperature with values of â¼128â¯Î¼Vâ¯Kâ1, 0.3 (1012 Wmâ1 Kâ2 sâ1), and 1.25â¯Wâ¯mKâ1, respectively. The effects of high pressure up to 35â¯GPa were determined on thermal properties comprising the crystal volume, thermal expansion coefficient, heat capacity, and Grüneisen parameter. Our results demonstrate that CrTiSi is a strong candidate for use in thermoelectric applications over an extensive temperature range.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Physics and Chemistry of Solids - Volume 119, August 2018, Pages 281-287
Journal: Journal of Physics and Chemistry of Solids - Volume 119, August 2018, Pages 281-287
نویسندگان
Tahir Mohiuddin Bhat, Dinesh C. Gupta,