Ultrahigh thermoelectricity of atomically thick Bi2Se3 single layers: A computational study

When carrier concentration is fixed at 3.24 × 1018 cm−3and the anisotropy is considered, the higher figure of merit ZT = 25 can be achieved along xx direction. When carrier concentration is as variable, the higher figure of merit ZT = 72 can be achieved along yy direction at carrier concentration of 5.2 × 1019 cm−3.