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Chin. Phys. B, 2021, Vol. 30(8): 087201    DOI: 10.1088/1674-1056/ac0133

Group velocity matters for accurate prediction of phonon-limited carrier mobility

Qiao-Lin Yang(杨巧林)1,2, Hui-Xiong Deng(邓惠雄)1,2, Su-Huai Wei(魏苏淮)3, and Jun-Wei Luo(骆军委)1,2,4,†
1 State Key Laboratory of Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China;
2 Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing 100049, China;
3 Beijing Computational Science Research Center, Beijing 100193, China;
4 Beijing Academy of Quantum Information Sciences, Beijing 100193, China
Abstract  First-principles approaches have recently been developed to replace the phenomenological modeling approaches with adjustable parameters for calculating carrier mobilities in semiconductors. However, in addition to the high computational cost, it is still a challenge to obtain accurate mobility for carriers with a complex band structure, e.g., hole mobility in common semiconductors. Here, we present a computationally efficient approach using isotropic and parabolic bands to approximate the anisotropy valence bands for evaluating group velocities in the first-principles calculations. This treatment greatly reduces the computational cost in two ways: relieves the requirement of an extremely dense κ mesh to obtain a smooth change in group velocity, and reduces the 5-dimensional integral to 3-dimensional integral. Taking Si and SiC as two examples, we find that this simplified approach reproduces the full first-principles calculation for mobility. If we use experimental effective masses to evaluate the group velocity, we can obtain hole mobility in excellent agreement with experimental data over a wide temperature range. These findings shed light on how to improve the first-principles calculations towards predictive carrier mobility in high accuracy.
Keywords:  electron-phonon interaction      phonon-limited hole mobility      Boltzmann transport equation  
Received:  23 April 2021      Revised:  12 May 2021      Accepted manuscript online:  14 May 2021
PACS:  72.10.-d (Theory of electronic transport; scattering mechanisms)  
  72.10.Bg (General formulation of transport theory)  
  72.20.Fr (Low-field transport and mobility; piezoresistance)  
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11925407 and 61927901) and the Key Research Program of Frontier Sciences, Chinese Academy of Sciences (Grant No. ZDBS-LY-JSC019).
Corresponding Authors:  Jun-Wei Luo     E-mail:

Cite this article: 

Qiao-Lin Yang(杨巧林), Hui-Xiong Deng(邓惠雄), Su-Huai Wei(魏苏淮), and Jun-Wei Luo(骆军委) Group velocity matters for accurate prediction of phonon-limited carrier mobility 2021 Chin. Phys. B 30 087201

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