[16p-B414-1~16] 17.3 Layered materials

[16p-B414-16] Electronic structure modulation of transition metal dichalcogenide by sumanene column adsorption

〇Mina Maruyama¹, Susumu Okada¹ (1.Univ. of Tsukuba)

Keywords:transition metal dichalcogenide, heterostructure, sumanene

Atomic layer materials are known to form in-plane and out-of-plane heterostructures. Their electronic structures are sensitive to constituent materials and their stacking arrangement. Therefore, in this study, we investigate electronic structures of vdW heterostructures of WS₂ and sumanene molecular column using the density functional theory (DFT). Our DFT calculations show that electronic structures of vdW heterostructures of WS₂ and sumanene column are sensitive to column orientation and length. For the column with the length of 1 nm or longer, the electron is injected to WS₂ sheet, owing to the upward shift of the highest occupied state of sumanene. This result indicates the possibility of the electron state tuning of atomic layer materials by the arrangement and length of sumanene column.