Stability and Bandgap Engineering of In_1−<i>x</i>Ga_<i>x</i>Se Monolayer

Abstract

Bandgap engineering of semiconductor materials represents a crucial step for their employment in optoelectronics and photonics. It offers the opportunity to tailor their electronic and optical properties, increasing the degree of freedom in designing new devices and widening the range of their possible applications. Here, we report the bandgap engineering of a layered InSe monolayer, a superior electronic and optical material, by substituting In atoms with Ga atoms. We developed a theoretical understanding of In1−xGaxSe stability and electronic properties in its whole compositional range (x=0−1) through first-principles density functional theory calculations, the cluster expansion method, and kinetic Monte Carlo simulations. Our findings highlight the possibility of modulating the InGaSe bandgap by ≈0.41 eV and reveal that this compound is an excellent candidate to be employed in many optoelectronic and photonic devices.

Keywords

• beyond graphene
• InSe
• 2D materials
• cluster expansion
• kinetic Monte Carlo