Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1560516 | Computational Materials Science | 2014 | 5 Pages |
Abstract
Under several strains, the band structures of CuGaTe2 are calculated with modified Becke-Johnson potential via full-potential all-electron linearized augmented plane wave method. It is found that the uppermost light and heavy valence bands converge at â0.5% compressive strain. Based on the electronic structure calculations, we investigate their thermoelectric properties by semi-classical Boltzmann transport theory. The results suggest that CuGaTe2 at â0.5% compressive strain displays the highest value of Seebeck coefficient. The in-plane and out-of-plane power factors over relaxation time can be increased under compressive strain. The optimal p-type doping concentrations are estimated based on the predicted maximum values of power factors.
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Authors
Li Xue, Bin Xu, Degang Zhao, Lin Yi,