Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors

被引:249
|
作者
Ponce, Samuel [1 ]
Margine, Elena R. [2 ]
Giustino, Feliciano [1 ]
机构
[1] Univ Oxford, Dept Mat, Parks Rd, Oxford OX1 3PH, England
[2] SUNY Binghamton, Dept Phys, Binghamton, NY 13902 USA
基金
英国工程与自然科学研究理事会;
关键词
DENSITY; TEMPERATURE; DRIFT; RESISTIVITY; SCATTERING; IMPURITY; STATE; HALL; TOOL;
D O I
10.1103/PhysRevB.97.121201
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
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.
引用
收藏
页数:5
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