[17p-M_178-1~15] 17.3 Layered materials

5:00 PM - 5:15 PM JST(8:00 AM - 8:15 AM UTC)

[17p-M_178-12] Energetics of transition-metal dichalcogenide nanoscrolls

Yanlin Gao¹, Mina Maruyama¹, Yasumitsu Miyata², 〇Susumu Okada¹ (1.Univ. Tsukuba, 2.NIMS MANA)

Keywords:

Transition-metal dichalcogenide,nanoscroll,Energetics

Using a continuous elastic model combined with intershell van der Waals interaction, we investigated the energetics of nanoscrolls formed from the transition-metal dichalcogenides. We found that, for short scroll lengths, the strain effect competes with van der Waals effects to determine the geometries of the nanoscrolls. By contrast, for long scroll lengths, van der Waals effects dominate, leading to a high stability of the scrolled conformation for all TMDs. For Janus TMD nanoscrolls with short scroll length, the combination of curvature induced by the intrinsic strain and van der Waals interactions leads to bistable morphologies, characterized by scroll and arch conformations. These conformations can be switched by external conditions.