A theoretical framework to investigate the accuracy limit of phonon-limited carrier mobility in intrinsic n-type SnSe 2 has been developed by solving the Boltzmann transport equation based on ab initio calculated electron-phonon interactions. The electron-phonon coupling matrix elements have been computed using maximally localized Wannier functions and density functional perturbation theory. The intrinsic electron mobility of ∼ 8.75 cm 2 V -1 s -1 has been achieved at 300 K, incorporating spin-orbit coupling, many-body quasiparticle corrections, and iterative solution of the Boltzmann transport equation using dense sampling of the Brillouin zone. The calculated intrinsic mobility is in close agreement with the experimental values. Furthermore, the electron mean-free path, electrical conductivity, and Seebeck coefficient have been calculated for SnSe 2 under varying temperatures. The maximum mean-free path of 20 nm has been a...

中文翻译：

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建立多体计算探索SnSe 2电子输运性质精度极限的理论框架

通过计算从头算出的电子-声子相互作用的玻尔兹曼输运方程，建立了研究固有n型SnSe 2中声子限制载流子迁移率精度极限的理论框架。电子-声子耦合矩阵元素已使用最大局部Wannier函数和密度泛函微扰理论进行了计算。结合了自旋轨道耦合，多体准粒子校正和使用布里渊区密集采样的玻尔兹曼输运方程的迭代解，在300 K时获得了约8.75 cm 2 V -1 s -1的固有电子迁移率。计算出的固有迁移率与实验值非常一致。此外，电子平均路径，电导率，在变化的温度下，对SnSe 2的塞贝克系数和塞贝克系数进行了计算。20 nm的最大无均值路径是...