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Changes in electronic and optical characteristics of halogen–alkali adsorbed WSe2 monolayer

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Abstract

Adsorbing halogen and alkali metals atoms modify the optical and electrical characteristics of WSe2 monolayer (2D). The electrical and optical characteristics of the Wse2 monolayer, alkali and halogen atoms adsorbed WSe2 structures are investigated through density functional theory (DFT) simulations. The pristine WSe2 monolayer has insignificant absorption in the infrared and most parts of the visible region, and substantial absorption in the ultraviolet (UV) region (λ < 410 nm) as well as in a small section of the visible spectrum. The absorption coefficient of alkali–halogen adsorbed structures of WSe2 seems to expand with wavelength, and absorption peaks move toward the higher energy region of the optical spectrum, resulting in redshift effect. Significant absorption is observed in the entire visible spectrum (~ 410 to 780 nm) for both alkali and halogen adsorbed WSe2 nanostructures. The chlorine, bromine, and iodine adsorbed WSe2 structure shows larger absorption in the entire visible region among all other adsorbed structures. Presence of absorption peaks in the visible range of wavelengths rather than in the UV region, is beneficial for optoelectronic applications such as LEDs, CRTs, solar cells, and sensors. Trends in computed dielectric constant and refractive index values are also found to be compatible with trends in absorption coefficient values.

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Data availability

All data generated and analyzed during this study are included in this published article in the form of plots and its supplementary information files. The raw/detailed datasets generated during the current study are available from the corresponding author on request.

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  1. National Institute of Technology, Kurukshetra, India

    Mohit Tyagi & Sudhanshu Choudhary

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  1. Mohit Tyagi
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MT was involved in formal analysis, writing original draft, developed the theoretical formalism and performed the analytic calculations and the numerical simulations. SC was involved in supervision. Both authors discussed the results and commented on the manuscript and contributed to the final version of the manuscript.

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Correspondence to Mohit Tyagi.

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Tyagi, M., Choudhary, S. Changes in electronic and optical characteristics of halogen–alkali adsorbed WSe2 monolayer. J Mater Sci: Mater Electron 33, 21022–21033 (2022). https://doi.org/10.1007/s10854-022-08907-1

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