Abstract
In this work, we evaluated the electronic structure and Seebeck coefficient (S) of Mg2Si by molecular orbital calculation. The energy level, density of state, electron contour map, Fermi energy and S were analyzed. The electronic structure show that, the energy gap = 0.68 eV, and the highest of density of state at 22.4 eV. The electron contour map exhibits the highest density of Si atom at HOMO and LUMO. The S exhibits negative value which indicated that n-type thermoelectric material. This calculated imply that the S has dependent on Fermi energy which is decreased with increasing temperature.
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