Abstract BiCuSO with low thermal conductivity similar to BiCuSeO has little research in the field of thermoelectricity because of its low power factor, although it is cheap and eco-friendly. In this paper, first principles and semi-classical Boltzmann transport theory were made use of studying electronic structures and thermoelectric properties for p-type BiCuSO under biaxial tensile strain, aiming to improve its power factor. The results show that the dispersion of the top valence band decreases along the M-Γ-Z direction under strains, indicating that the Seebeck coefficient of p-type BiCuSO increases. Besides, a detailed analysis of projected density of states found that S 3p and Cu 3d orbitals weakened hybridization with increasing biaxial strain leads to the reduction of electrical conductivity. Thus, the variations of thermoelectric parameters contribute to the increase of power factor for p-type BiCuSO under biaxial tensile strain. Futhermore, the maximum power factor of each strain were estimated at moderate temperatures, and the calculated Seebeck coefficients with different temperatures were compared with experimental data.

中文翻译：

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通过应变诱导电子结构改性增强 p 型 BiCuSO 的热电性能

摘要 BiCuSO具有与BiCuSeO类似的低热导率，虽然其价格便宜且环保，但由于其功率因数低，因此在热电领域的研究很少。本文利用第一性原理和半经典玻尔兹曼输运理论，研究了双轴拉伸应变下p型BiCuSO的电子结构和热电特性，旨在提高其功率因数。结果表明，在应变作用下，顶价带的色散沿M-Γ-Z方向减小，表明p型BiCuSO的塞贝克系数增大。此外，对投影态密度的详细分析发现，随着双轴应变的增加，S 3p 和Cu 3d 轨道减弱了杂化，导致电导率降低。因此，热电参数的变化有助于双轴拉伸应变下 p 型 BiCuSO 的功率因数增加。此外，在中等温度下估计了每个应变的最大功率因数，并将不同温度下计算的塞贝克系数与实验数据进行了比较。