Abstract
The optical and electrical properties of monolayer MoS2 and MoS2 adsorbed with chlorine under uniaxial strain is investigated by using DFT-D2 Grimme approach. As a result of mechanical strain, bandgap of semiconducting monolayer MoS2 and chlorine adsorbed MoS2 decreases (in a zig-zag manner), which leads to transition from direct to indirect bandgap material and a semiconductor to metal transition. The red shift mechanism, in which the absorption peak relocated to the lower energy regions of electromagnetic spectrum, was seen in MoS2 structures subjected to strains of 0.6%, 0.8%, and 1% and also in Cl adsorbed MoS2 structures subjected to strains of 0.1%, 0.2%, 0.4%, 0.6%, 0.8%, and 1%. Blue shift phenomenon is observed in the remaining strained structures of MoS2 where the applied values of strain are 0.1%, 0.2% and 0.4%, causing the absorption peaks to shift towards the higher energy values. By application of uniaxial strain on all the structures, absorption boost as well as spread over the entire visible spectrum (380–780 nm) and a very limited absorption is observed in UV band (below 350 nm). There is a good correlation between dielectric constant and refractive index of all adsorbed nanostructures. Additionally, all strained structures are highly efficient across the visible spectrum, making them ideal for optoelectronics and solar harvesting.
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All data generated and analyzed during this study are included in this published article in the form of plots and tables. The raw/detailed datasets generated during the current study are available from the corresponding author on request.
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P.T.: Formal analysis, Writing original draft, developed the theoretical formalism, performed the analytic calculations and the numerical simulations. Both authors discussed the results and commented on the manuscript. S.C.: Supervision, both authors contributed to the final version of the manuscript. Both authors discussed the results and commented on the manuscript.
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Tyagi, P., Choudhary, S. Uniaxial strain engineered MoS2 (molybdenite) and chlorine adsorbed MoS2 nanostructures for tuning their electronic and optical properties. Opt Quant Electron 55, 748 (2023). https://doi.org/10.1007/s11082-023-04973-9
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DOI: https://doi.org/10.1007/s11082-023-04973-9