Prediction methods for high performance flexible thermoelectric materials and related devices

The invention discloses a prediction method for a high-performance flexible thermoelectric material and a related device, and the method comprises the steps: carrying out the optimization calculation of an initial crystal structure of the material twice, carrying out the self-consistent calculation of the material of an optimized unit cell structure, and obtaining the charge density and total energy of the material; semiconductor materials with band gaps in a preset energy band are screened out through energy band calculation; the stability of the semiconductor material is calculated and evaluated by utilizing a first principle; the ductility of the material is calculated and evaluated by utilizing a first principle, and the high-ductility material is screened out; carrying out phonon spectrum calculation on the high-ductility material to obtain phonon state density; the materials with the low-frequency phonon state density frequency smaller than the preset frequency are preliminarily screened; the electric t