Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors
Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors
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DOI：
10.1103/physrevb.97.121201
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发表时间：
2018-03-27
影响因子：
3.7
通讯作者：
Giustino, Feliciano
中科院分区：
文献类型：
--
作者：
Ponce, Samuel;Margine, Elena R.;Giustino, Feliciano
我们在玻尔兹曼输运方程的框架内探讨了半导体中载流子迁移率从头计算的准确性极限。通过专注于硅的范例的情况下，我们表明，完全预测计算的电子和空穴迁移率需要多体准粒子校正能带结构和电子-声子矩阵元素，包括自旋轨道耦合，和一个非常精细的采样动量空间中的非弹性散射过程。通过考虑所有这些因素，我们得到了很好的协议与实验，我们确定的带有效质量作为最关键的参数，以实现预测的准确性。我们的发现为未来载流子迁移率的计算制定了蓝图，并为通过设计来工程半导体中的输运特性铺平了道路。
We probe the accuracy limit of ab initio calculations of carrier mobilities in semiconductors, within the framework of the Boltzmann transport equation. By focusing on the paradigmatic case of silicon, we show that fully predictive calculations of electron and hole mobilities require many-body quasiparticle corrections to band structures and electron-phonon matrix elements, the inclusion of spin-orbit coupling, and an extremely fine sampling of inelastic scattering processes in momentum space. By considering all these factors we obtain excellent agreement with experiment, and we identify the band effective masses as the most critical parameters to achieve predictive accuracy. Our findings set a blueprint for future calculations of carrier mobilities, and pave the way to engineering transport properties in semiconductors by design.