Versatile Vanadium Doping Induces High Thermoelectric Performance in GeTe via Band Alignment and Structural Modulation

Owing to the moderate energy offset between light and heavy band edges of the rock‐salt structured GeTe, its figure‐of‐merit (ZT) can be enhanced by the rational manipulation of electronic band structures. In this study, density functional theory calculations are implemented to predict that V is an...

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