Tuning transport coefficients of monolayer MoSi2N4 with biaxial strain

doi:10.1088/1674-1056/abdb22

中国物理B ›› 2021, Vol. 30 ›› Issue (6): 67102-067102.doi: 10.1088/1674-1056/abdb22

Tuning transport coefficients of monolayer MoSi₂N₄ with biaxial strain

Xiao-Shu Guo(郭小姝)^1,2 and San-Dong Guo(郭三栋)^1,2,†

1 School of Electronic Engineering, Xi'an University of Posts and Telecommunications, Xi'an 710121, China;
2 Key Laboratory of Advanced Semiconductor Devices and Materials, Xi'an University of Posts and Telecommunications, Xi'an 710121, China

收稿日期:2020-11-23 修回日期:2020-12-29 接受日期:2021-01-13 出版日期:2021-05-18 发布日期:2021-05-18
通讯作者: San-Dong Guo E-mail:sandongyuwang@163.com
基金资助:
Project supported by the Natural Science Basis Research Plan in Shaanxi Province of China (Grant No. 2021JM-456).

Tuning transport coefficients of monolayer MoSi₂N₄ with biaxial strain

Xiao-Shu Guo(郭小姝)^1,2 and San-Dong Guo(郭三栋)^1,2,†

1 School of Electronic Engineering, Xi'an University of Posts and Telecommunications, Xi'an 710121, China;
2 Key Laboratory of Advanced Semiconductor Devices and Materials, Xi'an University of Posts and Telecommunications, Xi'an 710121, China

Received:2020-11-23 Revised:2020-12-29 Accepted:2021-01-13 Online:2021-05-18 Published:2021-05-18
Contact: San-Dong Guo E-mail:sandongyuwang@163.com
Supported by:
Project supported by the Natural Science Basis Research Plan in Shaanxi Province of China (Grant No. 2021JM-456).

摘要/Abstract

摘要： Experimentally synthesized MoSi₂N₄ (Science 369 670 (2020)) is a piezoelectric semiconductor. Here, we systematically study the large biaxial (isotropic) strain effects (0.90-1.10) on electronic structures and transport coefficients of monolayer MoSi₂N₄ by density functional theory (DFT). With a/a₀ from 0.90 to 1.10, the energy band gap firstly increases, and then decreases, which is due to transformation of conduction band minimum (CBM). Calculated results show that the MoSi₂N₄ monolayer is mechanically stable in the considered strain range. It is found that the spin-orbital coupling (SOC) effects on Seebeck coefficient depend on the strain. In unstrained MoSi₂N₄, the SOC has neglected influence on Seebeck coefficient. However, the SOC can produce important influence on Seebeck coefficient, when the strain is applied, for example, 0.96 strain. The compressive strain can change relative position and numbers of conduction band extrema (CBE), and then the strength of conduction bands convergence can be enhanced, to the benefit of n-type ZT_e. Only about 0.96 strain can effectively improve n-type ZT_e. Our works imply that strain can effectively tune the electronic structures and transport coefficients of monolayer MoSi₂N₄, and can motivate farther experimental exploration.

关键词: MoSi₂N₄, electronic transport, 2D materials

Abstract: Experimentally synthesized MoSi₂N₄ (Science 369 670 (2020)) is a piezoelectric semiconductor. Here, we systematically study the large biaxial (isotropic) strain effects (0.90-1.10) on electronic structures and transport coefficients of monolayer MoSi₂N₄ by density functional theory (DFT). With a/a₀ from 0.90 to 1.10, the energy band gap firstly increases, and then decreases, which is due to transformation of conduction band minimum (CBM). Calculated results show that the MoSi₂N₄ monolayer is mechanically stable in the considered strain range. It is found that the spin-orbital coupling (SOC) effects on Seebeck coefficient depend on the strain. In unstrained MoSi₂N₄, the SOC has neglected influence on Seebeck coefficient. However, the SOC can produce important influence on Seebeck coefficient, when the strain is applied, for example, 0.96 strain. The compressive strain can change relative position and numbers of conduction band extrema (CBE), and then the strength of conduction bands convergence can be enhanced, to the benefit of n-type ZT_e. Only about 0.96 strain can effectively improve n-type ZT_e. Our works imply that strain can effectively tune the electronic structures and transport coefficients of monolayer MoSi₂N₄, and can motivate farther experimental exploration.

Key words: MoSi₂N₄, electronic transport, 2D materials

中图分类号: (Electron density of states and band structure of crystalline solids)

71.20.-b

72.15.Jf (Thermoelectric and thermomagnetic effects)

Xiao-Shu Guo(郭小姝) and San-Dong Guo(郭三栋). Tuning transport coefficients of monolayer MoSi₂N₄ with biaxial strain[J]. 中国物理B, 2021, 30(6): 67102-067102.

Xiao-Shu Guo(郭小姝) and San-Dong Guo(郭三栋). Tuning transport coefficients of monolayer MoSi₂N₄ with biaxial strain[J]. Chin. Phys. B, 2021, 30(6): 67102-067102.

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Tuning transport coefficients of monolayer MoSi₂N₄ with biaxial strain

Tuning transport coefficients of monolayer MoSi₂N₄ with biaxial strain

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