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

doi:10.1088/1674-1056/ac0133

中国物理B ›› 2021, Vol. 30 ›› Issue (8): 87201-087201.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

收稿日期:2021-04-23 修回日期:2021-05-12 接受日期:2021-05-14 出版日期:2021-07-16 发布日期:2021-07-23
通讯作者: Jun-Wei Luo E-mail:jwluo@semi.ac.cn
基金资助:
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).

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

Received:2021-04-23 Revised:2021-05-12 Accepted:2021-05-14 Online:2021-07-16 Published:2021-07-23
Contact: Jun-Wei Luo E-mail:jwluo@semi.ac.cn
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: electron-phonon interaction, phonon-limited hole mobility, Boltzmann transport equation

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.

Key words: electron-phonon interaction, phonon-limited hole mobility, Boltzmann transport equation

中图分类号: (Theory of electronic transport; scattering mechanisms)

72.10.-d

72.10.Bg (General formulation of transport theory) 72.20.Fr (Low-field transport and mobility; piezoresistance)

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[J]. 中国物理B, 2021, 30(8): 87201-087201.

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[J]. Chin. Phys. B, 2021, 30(8): 87201-087201.

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

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

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