Twist-assisted optoelectronic phase control in two-dimensional (2D) Janus heterostructures.

Autor: Kar S; Department of Physics, Indian Institute of Technology Patna, Bihta, 801103, India., Kumari P; Department of Physics, Indian Institute of Technology Patna, Bihta, 801103, India., Kamalakar MV; Department of Physics and Astronomy, Uppsala University, Box 516, 75120, Uppsala, Sweden. venkata.mutta@physics.uu.se., Ray SJ; Department of Physics, Indian Institute of Technology Patna, Bihta, 801103, India. ray@iitp.ac.in.
Jazyk: angličtina
Zdroj: Scientific reports [Sci Rep] 2023 Aug 22; Vol. 13 (1), pp. 13696. Date of Electronic Publication: 2023 Aug 22.
DOI: 10.1038/s41598-023-39993-8
Abstrakt: Atomically thin two-dimensional (2D) Janus materials and their Van der Waals heterostructures (vdWHs) have emerged as a new class of intriguing semiconductor materials due to their versatile application in electronic and optoelectronic devices. Herein, We have invstigated most probable arrangements of different inhomogeneous heterostructures employing one layer of transition metal dichalcogenide, TMD (MoS 2 , WS 2 , MoSe 2 , and WSe 2 ) piled on the top of Janus TMD (MoSeTe or WSeTe) and investigated their structural, electronic as well as optical properties through first-principles based calculations. After that, we applied twist engineering between the monolayers from 0[Formula: see text] 60[Formula: see text] twist angle, which delivers lattice reconstruction and improves the performance of the vdWHs due to interlayer coupling. The result reveals that all the proposed vdWHs are dynamically and thermodynamically stable. Some vdWHs such as MoS 2 /MoSeTe, WS 2 /WSeTe, MoS 2 /WSeTe, MoSe 2 /MoSeTe, and WS 2 /MoSeTe exhibit direct bandgap with type-II band alignment at some specific twist angle, which shows potential for future photovoltaic devices. Moreover, the electronic property and carrier mobility can be effectively tuned in the vdWHs compared to the respective monolayers. Furthermore, the visible optical absorption of all the Janus vdWHs at [Formula: see text] = 0[Formula: see text] can be significantly enhanced due to the weak inter-layer coupling and redistribution of the charges. Therefore, the interlayer twisting not only provides an opportunity to observe new exciting properties but also gives a novel route to modulate the electronic and optoelectronic properties of the heterostructure for practical applications.
(© 2023. Springer Nature Limited.)
Databáze: MEDLINE
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