Abstract
Using first-principles calculations, we investigate the adsorption of NO2, NH3 gas molecules on Al-, Si-, and P-doped monolayer MoS2. The structural properties, electronic properties, and magnetic properties are obtained. The successful experimental preparation of nitrogen-doping MoS2 indicates the structural stability of Si-, P-doped monolayer MoS2. Compared with the adsorption of NO2 and NH3 on pristine monolayer MoS2, Al-, Si-, and P-doped monolayer MoS2 improve the structural stability of that of NO2 and NH3. On the other hand, the dopant atoms increase the effects of orbital hybridization between NO2, NH3 molecules and monolayer MoS2, and promote the transfer of electrons.
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.
