Zintl Phase Compounds Mg3Sb2−xBix (x = 0, 1, and 2) Monolayers: Electronic, Phonon and Thermoelectric Properties From ab Initio Calculations

The Mg3Sb2−xBix family has emerged as the potential candidates for thermoelectric applications due to their ultra-low lattice thermal conductivity (κL) at room temperature (RT) and structural complexity. Here, using ab initio calculations of the electron-phonon averaged (EPA) approximation coupled w...

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Bibliographic Details

Published in:	Frontiers in Mechanical Engineering
Main Authors:	Zheng Chang, Jing Ma, Kunpeng Yuan, Jiongzhi Zheng, Bin Wei, Mohammed Al-Fahdi, Yufei Gao, Xiaoliang Zhang, Hezhu Shao, Ming Hu, Dawei Tang
Format:	Article
Language:	English
Published:	Frontiers Media S.A. 2022-04-01
Subjects:	two-dimensional zintl phase compounds phonon thermal transport thermoelectric performance electron-phonon averaged approximation Boltzmann transport equation
Online Access:	https://www.frontiersin.org/articles/10.3389/fmech.2022.876655/full