Abstract
In this study, the adsorption of gas molecules, such as O2, NH3, CO, CO2, H2O, NOx (x = 1, 2) and SO2, on Janus Te2Se monolayer has been investigated by means of density functional theory (DFT) calculations. We show that Janus Te2Se monolayer is preferable for SO2 and NOx molecules with suitable adsorption strength and apparent charge transfers. We further calculated the current-voltage (I-V) curves using the nonequilibrium Green's function (NEGF) method. The transport feature exhibits distinct responses with a dramatic change of I-V curves before and after NOx (SO2) adsorption on Janus Te2Se. Thus, we predict that Janus Te2Se could be a promising candidate for SO2 and NOx sensors with high selectivity and sensitivity. Moreover, the effect of strain on the gas/substrate adsorption systems was also studied, implying that the strained Janus Te2Se monolayer could enhance the sensitivity and selectivity to SO2 and NO2. The adsorbed SO2 and NO2 on Janus Te2Se could escape by releasing the applied strain, which indicates that the capture process is reversible. Our study widens the application of Janus Te2Se not only as piezoelectric materials, but also as a potential gas sensor or capturer of SO2 and NOx with high sensitivity and selectivity.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
