A DFT investigation of an InP bilayer: A potential gas sensor with promising adsorption and optical response

Abstract

In this study first-principles calculations based on density functional theory (DFT) were performed to study the nature of the electronic and optical characteristics of the gases CO2, CO, H2S, SO, and SO2 adsorption on indium phosphate InP bilayer surface. Four initial adsorption sites were chosen to investigate the more effective and sensitive adsorption location for the adsorbed gases. Our findings indicate that the adsorption of CO2 gas exhibits a physical nature, in contrast to the chemical nature gases. Delocalized electrons are observed in the interlayer region in the ELF of CO2 on the InP bilayer. This result suggests the absence of a chemical bond between the CO2 gas molecule and the InP bilayer. According to an analysis, a gas molecule's adsorption might be influenced by InP bilayer's optical properties. Overall, the calculations demonstrate an excellent potential of InP bilayer to act as a gas sensor for studies gases.