Ab initio study of p- and n-type doping of two-dimensional MoO2: investigation of a pn-homojunction

Abstract Based on density functional theory, we studied the effect of p- and n-type doping on the structural and electronic properties of MoO 2 monolayers and bilayers. We used niobium (Nb) and nitrogen (N) as p-type dopants, and technetium (Tc) and fluorine (F) as n-type dopants through atomic substitutions. Our study shows that the presence of a substituent in the 4 × 4 supercell of MoO 2 leads to a slight distortion and negligible modification of the lattice parameter. Both p- and n-type doped monolayers exhibit a metallic character. The bilayers obtained by vertically stacking n-p doped monolayers all exhibit a metallic character, as their band diagrams do not show a band gap. The study of their charge difference highlights a physisorption phenomenon. This type of material, which features a nucleophilic site in the p-doped region and an electrophilic site in the n-doped region, is a promising candidate for catalysis. When n-type and p-type doped monolayers are horizontally joined, the resulting stack exhibits a semi-conductor behavior.The special feature of this stacking is that we obtain a true pn junction, that is a space charge zone associated with a potential jump. For its application in infrared junction diodes, we have demonstrated both quantitatively and qualitatively the existence of a potential jump at the junction.