Thermoelectric materials regain attention due to its capability as a solution of the environmental crisis. Bi₂Te₃ is one of the most efficient thermoelectric materials known that capable to operate at room temperature. A comprehensive analysis was conducted using density functional theory (DFT) that implemented in CASTEP to perform structural optimization. WIEN2K and BoltzTraP are used to calculate electronic and thermoelectric properties respectively. Local density approximation and spin-orbit coupling (SOC) were chosen within the calculation. SOC has developed multi-valleys band and increased degeneracy on band structure which indicates the increase of electrical and thermal conductivity. The occupancy of electrons also have increased. The SOC has increased the change rate of thermopower, electrical conductivity and thermal conductivity over temperature. However, SOC has decreased thermopower and overall performance of Bi₂Te₃. Nevertheless, the results are consistent with the other. SOC can be used to manipulate the properties of thermoelectric material for enhancement purpose.

热电材料因其解决环境危机的能力而备受关注。Bi ₂ Te ₃是已知的能够在室温下运行的最有效的热电材料之一。使用在CASTEP中实施的密度泛函理论（DFT）进行了综合分析，以执行结构优化。WIEN2K和BoltzTraP分别用于计算电子和热电性能。在计算中选择了局部密度近似和自旋轨道耦合（SOC）。SOC开发了多谷带并增加了带结构的简并性，这表明电导率和热导率增加。电子的占有率也增加了。SOC增加了热功率，电导率和热导率随温度的变化率。但是，SOC降低了Bi _2的热功率和整体性能Te ₃。但是，结果与其他结果一致。SOC可用于控制热电材料的特性以增强用途。