[13a-S203-1~9] 6.3 Oxide electronics

▲ [13a-S203-9] First-principles study of structural and electronic properties of graphene/MoS_{2} heterostructure

〇(D)Dian Putri Hastuti¹, Kenji Nawa¹, Kohji Nakamura¹ (1.Mie University)

Keywords:graphene, heterostructure, MoS2

One of the most well-known two-dimensional heterostructures is the graphene/MoS₂, which was successfully synthesized in experiments, consisting of MoS₂ with stronger spin-orbit coupling (SOC) than pristine graphene. Meanwhile, this fact makes the combination of both structures allow us to combine both material’s outstanding properties. These explanations promoted the reason for the importance of research in this field. It is desirable to tune the electronic structure by external field, doping, and defect. In this work, we first investigate the relationship between geometry and electronic properties of the heterostructure by emphasizing the interlayer spacing. Even though there are some experimental and theoretical studies about this heterostructure, we try to remodel 4´4 graphene and 3´3 MoS₂ (4:3 configuration) supercell and investigate the effect of various interlayer distances between graphene and MoS₂ to provide a broader analysis of the structural and electronic properties of the heterostructure. The research is performed by the full-potential linearized augmented plane wave (FLAPW) method using GGA. The supercell is made up of 59 atoms of graphene and MoS₂. As the result of introducing different interlayer spacing, various structural and electronic properties are acquired. The optimized configuration consists of 3.38% lattice mismatch between two materials which have six-fold symmetries. The bond length between atoms agreed with the previous study. In the band structure, Dirac point is found near the Fermi level. The bandgap in the Dirac point is increasing as the interlayer spacing is decreasing. However, different interlayer spacing resulted in the various bandgap values. Whereas electronic properties experienced some changes, the interlayer distance modification does not significantly affect the bond lengths of graphene and MoS₂ in the supercell.