Electronic transport modeling of MoS2/Bi(111) heterostructure

Thi My Duyen Huynh^1*, Wun-Hao Kang¹, Ming-Hao Liu¹

¹Department of Physics, National Cheng Kung University, Tainan, Taiwan

* Presenter:Thi My Duyen Huynh, email:huynhduyen1111@gmail.com

The surface or interface behavior remarkably suggests potential opportunities for application in electronic or spintronic devices, for example, field-effect transistors (FETs). MoS2/Bi(111) has performed Rashba spin splitting corresponding to the interfacial dipole field but lacks an effective tight-binding model. To find electrical interaction on MoS2/Bi(111) heterostructure, we investigated geometric and electronic properties, as well as a small part of linear optical features through first-principles calculations using VASP and constructed an appropriate model for quantum transport simulations. This system reveals a well-matched structural configuration and strong orbital hybridization with metallic behavior, in which optical properties could present this characteristic by the transparency of electronic absorption. Meanwhile, modeling the system of MoS2 contact Bi could provide an efficient structure for simulating transport properties in MoS2 FETs.

Keywords: MoS2/Bi(111) heterostructure, electronic properties, optical properties, tight binding modeling