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
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
Pressure-induced influence on the crystal structure, electronic structure and thermoelectric properties of NaB3: A first-principles study
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 −0.1 eV.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volume 731, 15 January 2018, Pages 323-331
نویسندگان
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