Presentation Information
[24p-12G-9]First-principles prediction of interface atomic structure on VO2/hBN heterostructure interface
〇Mitsuharu Uemoto1, Wakil Hasan1, Boyuan Yu2, Azusa Hattori2, Hidekazu Tanaka2, Tomoya Ono1 (1.Kobe University, 2.Osaka University)
Keywords:
2D materials,VO2,first-principles
In recent experiments, high-quality vanadium dioxide (VO2) thin films can successfully deposited on a surface two-dimensional layered material: hexagonal boron nitride (hBN). The obtained samples have metal domains with a diameter of 500 nm. In this work, we have theoretically propose an energetically stable structural model for the hetero-interface between the (110) face of rutile-type VO2 and hBN and performed the first-principles calculations to predict the atomic and electronic structure of VO2/hBN. The calculations suggest the presence of strongly adsorbed (pinned) sites reflecting the ionic nature of the atoms, as well as long-period interface structures.