[18a-A35-1~7] CS.6 Code-sharing Session of 4.5 & 17

11:15 AM - 11:30 AM JST(2:15 AM - 2:30 AM UTC)English Presentation

[18a-A35-5] Energetics and electronic structures of Nb-doped WSSe layers

〇YANLIN GAO¹, SUSUMU OKADA¹ (1.University of Tsukuba)

Keywords:

Janus WSSe,Nb doping

In this work, we aim to explore the energetics and electronic structures of monolayer and bilayer Nb-doped WSSe based on the density functional theory. Our calculations showed that Nb doping lowers the Femi level of WSSe, which indicates that Nb works as a p-dopant. The electronic structure of monolayer Nb-doped WSSe is sensitive to Nb concentration. Nb state is localized around the valence band edge of WSSe for the Nb-doped WSSe with doping concentration less than 6%. In contrast, the localized states associated with Nb are absent when the doping concentration is more than 6%. For the Nb-doped WSSe bilayer system, the highest two branches of the valence band split into upper and lower branches due to the interlayer interaction when the doping concentration is less than 6%, so the highest branch is unoccupied. In contrast, the second-highest branch is fully filled. For the SSe interface cases, the full-filled state at the point is contributed by the top layer, while the unoccupied state at the point is distributed on both the top and bottom layers. For the SS or SeSe interface cases, both states at the point near the Fermi level are distributed on both layers.