DOI: 10.1039/d6ra09476g ISSN: 2046-2069
Unlocking the electronic and adsorption origin of doping-engineered WS 2 monolayers: a DFT investigation with machine learning validation
Duy Khanh Nguyen, Minh Nguyen, Khiet An Vuong, Nguyen Hai Dang, D. M. Hoat, Vo Duy Dat, Oleg Khyzhun, Michal Piasecki, Minh-Thuan PhamAtomic model of doping-engineered WS 2 monolayers adsorbed CO, CO 2 , and NH 3 under an integrated DFT and machine learning framework.