講演情報
[14p-K301-16]Energetics and electronic properties of WS2 nanoscroll
〇YANLIN GAO1, Susumu Okada1 (1.University of Tsukuba)
キーワード：
WS2 nano scroll、Type II band edge alignment、Density functional theory
In this work, we investigated the energetics and electronic properties of WS2 nanoscrolls with different scrolled conformations using the density functional theory. The stability of the WS2 nanoscrolls strongly depends on their innermost radius and number of shells. We also demonstrated that the local electronic structure of WS2 nanoscroll is sensitive to the atomic position along the scroll and their conformations: The band edges of W atoms in the inner shell are deeper than those in the outer shells, which indicates that the WS2 nanoscrolls possess type II band edge alignments, even though it has homogeneous structure. This unique band edge misalignment is ascribed to the curvature effects of these shells.