Strain enhanced electronic and optical properties in Janus monolayers AsMC3 (M: Sb, Bi)

Abstract

In this work, first-principles calculations were employed to investigate the biaxial strain effects on the electronic structure and optical properties of As2C3 and AsMC3 (M: Sb, Bi) Janus monolayers. The band structure calculations show that the As2C3 and AsBiC3 monolayers, and Janus AsSbC3 structure are semiconductors with a bandgap of 1.44, 0.99, and 1.16 eV, respectively. Moreover, the optical properties such as the real ε1(ω) and imaginary ε2(ω) parts of the dielectric constant, refractive index n(ω), reflectivity R(ω), extinction coefficient K(ω) and absorption coefficient α(ω), under different biaxial strain levels and versus the energy are predicted. Interestingly, it is found that the biaxial strain improved the optical properties of the studied Janus monolayers, suggesting their potential for photovoltaic and optoelectronic applications.