کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8208184 | 1531899 | 2018 | 25 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles study of elastic, electronic, thermodynamic, and thermoelectric transport properties of TaCoSn
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موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک و نجوم (عمومی)
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
In this paper, we have performed a comprehensive set of first-principles calculations to study elastic, electronic, thermodynamic and thermoelectric properties of TaCoSn using density functional theory (DFT). Half-heusler, TaCoSn has been found to be elastically and thermodynamically stable, ductile and hard material. The Debye temperature of TaCoSn has been found to be 375.39â¯K. The calculated energy bands indicate that TaCoSn is an indirect band gap semiconductor and the value of gap is 1.107â¯eV using PBE functional and it is 1.153â¯eV by TB-mBJ potentials. Such small increase of band gap by TB-mBJ potential has no significant effect on the transport properties of TaCoSn. In TaCoSn, no significant spin-orbit interaction is found. The density of states at the Fermi energy is dominated by Ta-5d and Co-3d orbitals due to strong hybridization between them. We also calculate the relaxation time and lattice thermal conductivity. The lattice thermal conductivity of TaCoSn (4.95â¯W/mK at 300â¯K) is relatively small than that of other half-heusler compounds. The maximum Seebeck coefficient at 500â¯K is 249.41â¯Î¼V/K. The obtained power factor (S2Ï/Ï) at 600â¯K is â¼12.5â¯Ãâ¯1011â¯W/msK2. The calculated maximum figure of merit (ZT) is 0.73 at 600â¯K indicates that TaCoSn is a promising material for thermoelectric device applications.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Results in Physics - Volume 10, September 2018, Pages 458-465
Journal: Results in Physics - Volume 10, September 2018, Pages 458-465
نویسندگان
Enamul Haque, M. Anwar Hossain,