Two-dimensional GaTe monolayer as a potential gas sensor for SO2 and NO2 with discriminate optical properties. (November 2019)

• Record Type: Journal Article
• Authors: Abed Al-Abbas, Shurooq Sabah; Muhsin, Musa Kadhim; Jappor, Hamad Rahman
• Is Part Of: Superlattices and microstructures. Volume 135(2019)
• Publication Date: 2019-11
• Subjects: GaTe 2D monolayer -- Adsorption -- Electronic properties -- Optical properties -- Gas sensor -- DFT; Superlattices as materials -- Periodicals; Microstructure -- Periodicals; Semiconductors -- Periodicals; Superréseaux -- Périodiques; Microstructure (Physique) -- Périodiques; Semiconducteurs -- Périodiques; 621.38152
• DOI: 10.1016/j.spmi.2019.106245
• Languages: English
• ISSNs: 0749-6036

Abstract

Abstract: First-principles calculations have been executed to explore the electronic and optical properties of adsorbed NO, NO2, CO, CO2, SO2, NH3 and H2 S molecules on gallium telluride (GaTe) monolayer. Our outcomes disclose that the energy gap of GaTe monolayer (1.44 eV) changes appreciably ranging between 0.177 and 1.464 eV with the adsorption. Also, it is perceived the adsorption of NO and H2 S molecules is accomplished by physisorption. Accordingly, GaTe monolayer is not suitable as a sensor for these molecules. Besides, the adsorption of CO, CO2, and NH3 molecules on GaTe monolayer with lower adsorption energy makes it less practicable as a gas sensor. Furthermore, the GaTe monolayer is more feasible for SO2 sensor with strong binding between SO2 and monolayer. Simultaneously, our conjecture that GaTe monolayer is adequate to sensitively monitor NO2 sensors with moderate adsorption energy. Interestingly, the findings exhibit that compared to other molecules, the loss function and reflectivity of adsorbed CO2 and NO2 on GaTe monolayer are better in the ultraviolet region. Importantly, the light absorption ability of gas adsorbed on GaTe monolayer has been earnestly improved. Hence, the present work proposes that the electronic and optical properties of GaTe monolayer can be stirringly modulated by molecules adsorption. Graphical abstract: Image 1 Highlights: The adsorption of NO and H2 S molecules on the GaTe monolayer is weak physisorption. GaTe monolayer is an excelling gas sensing operation toward SO2 and NO2 molecules. The energy band gap of GaTe monolayer changes appreciably with the gas molecules adsorption. The absorption and reflectivity of adsorbed CO2 and NO2 on GaTe monolayer are UV in region. The electronic and optical properties of GaTe monolayer can be stirringly modulated by molecules adsorption.