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

CO 2 , CH 4 , CF 4 , CCl 3 F, CCl 2 F 2 , HCF 2 Cl, N 2 O and SF 6 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 SF 6 molecules due to the changes in electronic structures after gas exposure. The effects of noble metal atoms doping on structural, electronic and SF 6 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.