– Date & Time: May. 1 (Wed.), 2024 / 16:00 ~ 17:00

– Place: KAIST, Information & Electronics Bldg. (E3-2) / Woo-Ri Byul Hall (Rm. 2201)

– Title :  Universal polaronic description in chemical doping of MoS2 from first principles

– Lecturer : 배성민 교수[ Assistant Professor, Institute for Material Research, Tohoku University ]

– Abstract: 

Two-dimensional transition metal dichalcogenides (TMDs) are increasingly becoming the focus of research due to their promising applications 

in advanced electronics. Modifying the electrical and magnetic characteristics of TMDs via doping is crucial for enhancing the performance 

of TMD-based devices significantly. Various experimental approaches to elemental doping are sought after for improving the durability 

and stability of TMDs. These methods enable a variety of doping configurations, encompassing substitutional dopants, surface adsorption, 

and lattice interstitials. In our comprehensive study, we explored the thermal stability and electrical dopability of 27 different types of acceptor 

and donor dopants in monolayer MoS2, employing a self-interaction free Koopmans’ compliant functional from first principles. 

Our findings reveal a “universal small polaronic character” across a broad spectrum of dopants, including bulk MoS2, 

indicating that impurity hopping is the predominant mechanism of carrier conduction in chemically doped TMDs. 

This research provides a foundational theoretical framework for the chemical doping of TMDs, which I will discuss in my presentation.