LE QUY DON
Technical University
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Spin–orbit coupling tunable electronic properties of 1T′-MoS2 and ternary Janus 1T′-MoSSe monolayers: Theoretical prediction

Hieu, N.N. and Hieu, N.V. and Le-Quoc, H. and Vi, V.T.T. and Nguyen, C.Q. and Nguyen, C.V. and Phuc, H.V. and Nguyen-Ba, K. (2024) Spin–orbit coupling tunable electronic properties of 1T′-MoS2 and ternary Janus 1T′-MoSSe monolayers: Theoretical prediction. Chemical Physics, 583.

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Abstract

MoS2 can exist in many different polytypes, such as trigonal prismatic, distorted octahedral, or octahedral. The 2H-phase of MoS2 has been extensively studied in recent times, but there are very few studies focusing on the remaining phases, especially the distorted octahedral T′)-phase. Here, we design the MoS2 monolayer and Janus MoSSe structure in the 1T′ phase and study their electronic properties within the framework of first-principles calculations. Both 1T′-MoS2 and 1T′-MoSSe monolayers are confirmed to have structural stability and anisotropic mechanical characteristics. Interestingly, while the 1T′-MoS2 monolayer exhibits metallic characteristics, Janus MoSSe in the 1T′ phase is a semiconductor with a small band gap of 0.04 eV. More interestingly, a tiny bandgap of 0.05 eV has opened up in the 1T′-MoS2 monolayer due to the spin–orbit coupling effect. We also study the mobility of carriers in the semiconductor Janus 1T′-MoSSe monolayer. 1T′-MoSSe monolayer exhibits a high anisotropic carrier mobility due to its high anisotropic crystal structure. Surprisingly, 1T′-MoSSe monolayer possesses extremely high electron mobility, up to 4.58×103 cm2 V−1 s−1. Our findings give a deeper insight into the 1T′-phase of transition metal dichalcogenide and its Janus structure. © 2024 Elsevier B.V.

Item Type: Article
Divisions: Offices > Office of International Cooperation
Identification Number: 10.1016/j.chemphys.2024.112300
URI: http://eprints.lqdtu.edu.vn/id/eprint/11214

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