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Experimentally synthesized $\mathrm{MoSi_2N_4}$(\textcolor[rgb]{0.00,0.00,1.00}{Science 369, 670-674 (2020)}) is apiezoelectric semiconductor. Here, we systematically study the large biaxial(isotropic) strain effects (0.90 to 1.10) on electronic structures andtransport coefficients of monolayer $\mathrm{MoSi_2N_4}$ by density functionaltheory (DFT). With $a/a_0$ from 0.90 to 1.10, the energy band gap firstlyincreases, and then decreases, which is due to transformation of conductionband minimum (CBM). Calculated results show that the $\mathrm{MoSi_2N_4}$monolayer is mechanically stable in considered strain range. It is found thatthe spin-orbital coupling (SOC) effects on Seebeck coefficient depend on thestrain. In unstrained $\mathrm{MoSi_2N_4}$, the SOC has neglected influence onSeebeck coefficient. However, the SOC can produce important influence onSeebeck coefficient, when the strain is applied, for example 0.96 strain. Thecompressive strain can change relative position and numbers of conduction bandextrema (CBE), and then the strength of conduction bands convergence can beenhanced, to the benefit of n-type $ZT_e$. Only about 0.96 strain caneffectively improve n-type $ZT_e$. Our works imply that strain can effectivelytune the electronic structures and transport coefficients of monolayer$\mathrm{MoSi_2N_4}$, and can motivate farther experimental exploration.

Tuning transport coefficients of monolayer $\mathrm{MoSi_2N_4}$ with biaxial strain