The outstanding p-type Sb₂Te₃-based materials such as the Bi₂Te₃/Sb₂Te₃ thermoelectric thin films with consideration of anisotropy and synergetic optimization of thermoelectric performance are promising used in practical applications through improving the power factor and reducing the thermal conductivity. Electronic structure, heat capacity and homogenized elastic properties of anisotropic Bi₂Te₃ and Sb₂Te₃ crystals are investigated, and then modeled to calculate elastic properties of the composite Bi₂Te₃/Sb₂Te₃ thin films. Debye temperature, thermal conductivity and ZT value are especially analysed and found that the Sb-5p/Bi-6p and Te-5p at Debye temperatures of 179.29 K and 178.20 K, with the energy gap of 0.207 eV and 0.256 eV in Bi₂Te₃ and Sb₂Te₃, which contribute a multiscale modeling scheme from periodic single crystal film to multilayer composite Bi₂Te₃/Sb₂Te₃ thin films with higher ZT value, resulting in the significant reduction of band gap and the thermal conductivity due to its superlattice multi-layer structure.

考虑各向异性和热电性能协同优化的Bi ₂ Te ₃ /Sb ₂ Te ₃热电薄膜等优异的p型Sb ₂ Te ₃基材料通过提高功率因数和降低热电性能有望在实际应用中得到应用。热导率。研究了各向异性Bi ₂ Te ₃和Sb ₂ Te ₃晶体的电子结构、热容和均质弹性性能，然后建模计算复合材料Bi ₂ Te _{3 的}弹性性能/Sb ₂ Te ₃薄膜。特别分析了德拜温度、热导率和ZT值，发现德拜温度为179.29 K和178.20 K时的Sb-5p/Bi-6p和Te-5p，Bi ₂ Te的能隙分别为0.207 eV和0.256 eV ₃和 Sb ₂ Te ₃，它们有助于从周期性单晶薄膜到多层复合 Bi ₂ Te ₃ /Sb ₂ Te ₃薄膜的多尺度建模方案，具有更高的 ZT 值，导致带隙和热导率显着降低其超晶格多层结构。