A DFT investigation of monolayer InP: Effective toxic gas sensor with adsorption and optical response

• Published in: Computational and theoretical chemistry 2024-11, Vol.1241, p.114897, Article 114897
• Main Authors: Kream Alaarage, Warood, Kadhim Alasedi, Kasim, Abo Nasria, Abbas H., Alaa Hussein, Tamadhur, Abbas, Rajaa R., Hussain, Hayder H.
• Format: Article
• Language: English
• Subjects: Characteristics of electronic; EDD; ELF; Gas adsorption; Monolayer InP; Optical properties
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2024.114897

InP structure in (a) top and (b) side views, showing. [Display omitted] •A comprehensive adsorption mechanism of monolayer InP is theoretical studied to distinguish the physic/chemi-sorption.•Different adsorption sites for different gases are systematically discussed.•The influences of gas adsorption to the optical properties of monolayer InP are also researched.•Our findings demonstrate the excellent performance of monolayer InP as a gas sensor.•The type of gas/InP can be accurately detected by its optical properties in both visible and near infrared region. An examination was conducted on the electronic and optical characteristics of gas (H2S, CO2, CO, SO2, and SO) adsorption on a monolayer of InP using first-principles calculations based on DFT. To identify the optimal and most sensitive adsorption site for the adsorbed gases, four initial adsorption sites were selected. Various aspects such as adsorption distance, charge densities, and adsorption energy were analyzed across different types of adsorption to determine the most favorable adsorption configurations. Our research indicates that InP monolayers can chemically adsorb CO2, CO, SO2, and SO, forming new bonds with these gas molecules. Furthermore, H2S can be physically absorbed onto InP with a high level of adsorption energy. The optical findings reveal that the presence of gas molecules alters the conductivity and optical properties of the InP monolayer, especially noticeable in the UV range. InP emerges as a suitable material for detecting CO2, CO, SO2, and SO due to its distinct characteristics.