Strain-engineering on mechanical and electronic properties of group IV-V two-dimensional semiconductors

Abstract

Due to the attractive physical properties, group IV-V materials (A _3 B, A = C, Si, Ge and B = N, P, As) have been received much attention in recent years. In this paper, first-principles calculations have been performed to investigate the elastic and electrical properties in two-dimensional (2D) A _3 B materials. The in-plane stiffness, Poisson’s ratio, Young’s modulus and ultimate strength of monolayer A _3 Bs along armchair and zigzag direction are calculated. The band gap of monolayer C _3 N can be modified significantly by the application of strain engineering. We predicted the electron and hole mobility in the armchair (zigzag) direction, rather high and highly anisotropic. Monolayer Ge _3 N exhibits an extremely high electron mobility of ${\rm{3.46}}\times {10}^{{\rm{5}}}{{\rm{cm}}}^{2}{{\rm{V}}}^{-1}{{\rm{s}}}^{-1}$ along the zigzag direction. The high mobility and anisotropic characteristics endow A _3 Bs with many potential applications in the field of microelectronics and optoelectronic devices.

Keywords

• group IV-V materials
• first-principles
• electronic properties
• strain engineering
• mobility
• mechanical properties