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To better understand and enhance the thermoelectric efficiency of a new classof Mg-based thermoelectrics, using hybrid density-functional theory, we studythe microscopic origins of valley degeneracies in the conduction band of thesolid solution Mg2Si1-xSnx and its constituent components - namely, Mg2Si andMg2Sn. In the solid solution of Mg2Si1-xSnx, the Mg sublattice and Si/Snsublattice are expected to undergo either tensile or compressive strain.Interestingly, both tensile strain of Mg2Si and compressive strain of Mg2Snenhance the conduction band valley degeneracy or band convergence, which hasbeen strongly speculated as the electronic origin of the enhanced Seebeckcoefficient in the Mg2Si1-xSnx system. We also consider finite-temperatureelectronic band structures of these systems to account for high temperatureeffects. Our results clearly highlight and demonstrate the role of sublatticestrain in the band valley degeneracy observed in Mg2Si1-xSnx .

Unraveling the origins of conduction band valley degeneracies in Mg2Si-1xSnx thermoelectrics