The effects of tungsten doping on the thermoelectric properties of Bi2O2Se

Abstract In this study, we investigate the effects of tungsten doping on the structural, electronic, and thermoelectric properties of Bi 2 O 2 Se using density functional theory combined with Boltzmann transport theory. As the tungsten is doped at Bi-site, the introduced additional electrons modify the electronic structure of Bi 2 O 2 Se significantly and lead to the metallic character of Bi 2 O 2 Se. Meanwhile, tungsten doping improves the electrical conductivity and power factor of Bi 2 O 2 Se, and optimizes the figure of merit ZT. This study demonstrates that tungsten doping is an effective method to modify the thermoelectric transport properties of Bi 2 O 2 Se.