L. Rohmawati, F.M. Santana, H.M. Purwanto, A.J.W.T. Nenohai, R. Asih, Darminto
The electronic properties of the MoS2/graphene heterojunction material with carbon atom vacancies, as studied in this work, have been analyzed through density functional theory (DFT) calculations. The carbon atom vacancy defect in the MoS2/graphene bilayer system affects the electronic and magnetic properties, which are characterized by a semimetallic behavior with an energy bandgap of about 0.75 eV, and the system occurs in a localized state, resulting in a local magnetic moment, which is known to be 1.92μB/supercell. There is an asymmetry between the conduction and valence bands, which is indicative of the interlayer hybridization interactions and the influence of defects. The carbon atom vacancies in this study tend to shift the Fermi level towards the conduction band, increasing the number of charge carriers. Thus, the turn out of imperfections in the MoS2/graphene heterojunction can increase the availability of electrons and has the potential to act as a catalyst in hydrogen production. © Published under licence by IOP Publishing Ltd.
Department Of Physics, Institut Teknologi Sepuluh Nopember, Surabaya, Indonesia; Department Of Physics, Universitas Negeri Surabaya, Surabaya, Indonesia
