A comparative study of structural, mechanical, electronic and optical properties of InTe monolayer & homo-bilayer

Abstract

We have done a comparative study between InTe monolayer and van der Waals homo-bilayer. Four different stacking AA, AAʹ, AB, ABʹ are taken into consideration in which possible three stackings AAʹ, AB, ABʹ are considered for the calculations. The homo-bilayer is simulated for the 10ps via ab-intio molecular dynamics to ensure kinetic stability. The mechanical properties show that the InTe homo-bilayer is more elastic than its monolayer. The indirect to direct bandgap modulations are seen from the electronic properties. The Telluride atom has a major role in the electron transfer between the layer of the homo-bilayer. The Crystal Orbital Hamilton Populations calculation is done to observe the bonding nature. Enhancement is seen in the absorption coefficient of order 105 cm−1. The highest refractive index of 3.88 is observed in the visible region. Reflectivity increases in the visible and ultraviolet regions whereas the transmittivity decreases in homo-bilayer than monolayer.