Role of Strain in Modulation of Electronic and Thermoelectric Properties of Monolayer InSe Formed by Substitution of Same Group Atoms: First-Principles Study

Abstract By using first-principles calculation, we theoretically investigate concurrent effect of possible four ingredient composition way formed by same group atomic substitution in monolayer InSe and strain on modulation of the electronic and thermoelectric performance. Based on the decrease results of lattice thermal conductivity by incorporation composition of same group atoms, we focus on the effect of strain on the thermoelectric power factor of four component monochalcogenides composed of group IIIB (Al, Ga, In) and chalcogens, group VIB (Se, Te). We found that under strain all systems are structurally stable and TeGaInSe system have the largest band gap of about 2 eV. Interestingly, 5p-orbital of Te atoms play important role to modulate the electronic properties. In addition, the band gaps of four component systems are decreased with increasing tensile strain, while compressive strain plays role to make most of systems as metallic. The calculated thermoelectric results reveal that under 8% strain, hybrid systems have remarkable enhanced power factors than 0% and pristine InSe. These results can be useful to “the phonon-glass electron-crystal” (PGEC) searching and application of the thermoelectric devices based on InSe materials.