کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5458042 | 1516163 | 2018 | 25 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Pressure-induced influence on the crystal structure, electronic structure and thermoelectric properties of NaB3: A first-principles study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The pressure-induced modifications in the crystal structure, electronic structure, phonon properties, and thermoelectric properties of NaB3 have been systematically studied by using the first-principle methods and Boltzmann transport theory. Our calculations indicate a phase transition from the low-pressure P4/mbm structure to an orthorhombic Cmmm phase at 23.4 GPa. Two structures are semiconductors and have similar electronic dispersion showing the light band mixing with heavy band, which can be considered as a potential candidate for thermoelectric materials. The further thermoelectric transport calculations show a pronounced anisotropy depending on the crystallographic orientation. The Cmmm structure can exhibit a high thermoelectric performance at high pressure via small p-type doping with a chemical potential around â0.1 eV.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volume 731, 15 January 2018, Pages 323-331
Journal: Journal of Alloys and Compounds - Volume 731, 15 January 2018, Pages 323-331
نویسندگان
Yan Zhong, Chao-Hao Hu, Dian-hui Wang, Huai-Ying Zhou,