Doping engineering modulated adsorption and sensing performance of β-tellurene towards greenhouse gas molecules

Abstract CO2, CH4, CF4, CCl3F, CCl2F2, HCF2Cl, N2O and SF6 are well-known greenhouse gases that cause serious threat to the earth's ecological environment. To expand the application and development of two-dimensional (2D) materials in the field of greenhouse gas sensing, adsorption of the greenhouse gases on the pristine β-tellurene monolayer was investigated by first-principles calculations to estimate the potential application of β-tellurene as a monitor for greenhouse gas. The results indicate that β-tellurene exhibits favorable adsorption capabilities for greenhouse gases, especially demonstrating selective sensing potential for SF6 molecules due to the changes in electronic structures after gas exposure. The effects of noble metal atoms doping on structural, electronic and SF6 sensing properties were systematic estimated. The calculation results revealed that doping with different transition metal (TM) atom could bring diverse electronic properties to β-tellurene. Among them, doping with Os, Pd, Pt, Rh, and Ru could effectively enhance the electronic delocalization, improving the detection sensitivity for β-tellurene. In addition, TM doping could also improve the recovery time of β-tellurene by two orders of magnitude, and provided the possibility for β-tellurene as a work function type sensing material. By delving into the gas sensing properties of β-tellurene with TM doping, we provided a valuable guidance for the design of innovative tellurene- based sensing 2D materials for devices and technologies.