Electronic properties of 1H-MoS<SUB align="right">2 clusters grown on graphene oxide

Abstract

Here we report on the results of our theoretical study of 1H-MoS2 clusters grown on graphene oxide. First, we studied graphene cluster, graphene oxide (1,2) and (1,3) ether-like monolayers with a Stone-Wales defect. Secondly, a 1H-MoS2 nanoparticle was grown over the defect creating a sandwich like structure. For all considered structures energy bands as well as total and partial density of states (DOS) were calculated in order to inquire about their electronic behaviour. It has been found that for graphene oxide (1,2) ether-like with 1H-MoS2cluster located over the defect and either terminating as Mo- or S-edges, it behaves like a semi metal, while for graphene oxide (1,3) ether-like it yields semiconductor behaviour, respectively. Our main concern was the sandwich, in which total and partial DOS indicate a strong hybridisation of bands formed by C p-, S p-, Mo d- especially for graphene oxide (1,3) Mo- or S-edges.