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

• Published in: Physica. B, Condensed matter Vol. 685; p. 416033
• Main Authors: Khengar, S.J., Parmar, P.R., Modi, Nidhi, Thakor, P.B.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.07.2024
• Subjects: 2D Homo-bilayer; Electronic properties; InTe monolayer; Mechanical properties; Optical properties; Mechanical properties; Electronic properties; Optical properties; 2D Homo-bilayer; InTe monolayer
• ISSN: 0921-4526; 1873-2135
• DOI: 10.1016/j.physb.2024.416033

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.