| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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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 |
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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 ZTe. Only about 0.96 strain can effectively improve n-type ZTe. Our works imply that strain can effectively tune the electronic structures and transport coefficients of monolayer MoSi2N4, and can motivate farther experimental exploration.
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Received: 23 November 2020
Revised: 29 December 2020
Accepted manuscript online: 13 January 2021
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PACS:
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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72.15.Jf
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(Thermoelectric and thermomagnetic effects)
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| Fund: Project supported by the Natural Science Basis Research Plan in Shaanxi Province of China (Grant No. 2021JM-456). |
Corresponding Authors:
San-Dong Guo
E-mail: sandongyuwang@163.com
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Cite this article:
Xiao-Shu Guo(郭小姝) and San-Dong Guo(郭三栋) Tuning transport coefficients of monolayer MoSi2N4 with biaxial strain 2021 Chin. Phys. B 30 067102
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