Method for determining influence of W doping on thermoelectric performance of bismuth selenide oxide

The invention belongs to the technical field of thermoelectric materials, and discloses a method and a system for determining the influence of W doping on the thermoelectric performance of Bi2O2Se, and the method comprises the steps: carrying out the geometric structure optimization of a material in an ideal environment, and obtaining an optimized unit cell structure; on the basis that the optimized structure after cell expansion is used as an initial structure, W atoms are used for replacing atoms at the Bi position, a Bi1. 975W0. 025O2Se structure model with the doping concentration being 2.5% is obtained, and then structure optimization is conducted; and calculating the electron transport property by adopting a BoltzTraP program to obtain the Seebeck coefficient and the conductivity/relaxation time. The method for determining the influence of W doping on the thermoelectric performance of Bi2O2Se does not involve a specific experimental process, but a final calculation result can provide theoretical guidanc