First principles calculations of the interface properties of a-Al2O3/MoS2 and effects of biaxial strain

Abstract

An amorphous Al2O3 (a-Al2O3)/MoS2 interface has attracted much attention because of its unique properties. In this study, the interface behaviors under non-strain and biaxial strain are investigated by first principles calculations based on the density functional theory. First of all, the generation process of the a-Al2O3 sample is described by molecular dynamics. The calculated bandgap of a-Al2O3 is 3.66 eV for generalized gradient approximation-Perdew, Burke, and Ernzerhof and 5.26 eV for Heyd-Scuseria-Ernzerhof functional. Then, we give a detailed description of the band alignment for the a-Al2O3/MoS2 interface. The valence band offset and conduction band offset change with the number of MoS2 layers. It is noted that the valence band maximum (VBM) of MoS2 moves upward as the number of MoS2 layers is increased. The leakage current for metal/a-Al2O3/MoS2 MOS is also illustrated. At last, the band structure of monolayer MoS2 under biaxial strain ranging from −6% to 6% is discussed, and the impact of the biaxial strain on the band offset is investigated. The VBM of monolayer MoS2 moves downward as the strain changes from compressive to tensile.