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DFT study of optical properties of MoS2 and WS2 compared to spectroscopic results on liquid phase exfoliated nanoflakes

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Abstract

We calculate the dielectric function within the framework of the random-phase approximation (RPA) based on DFT ground-state calculations, starting from eigenvectors and eigenvalues. The final goal of our theoretical work is a comparison to corresponding experimental data. We compare our computational results with optical measurements on \(\hbox {MoS}_2\) and \(\hbox {WS}_2\) nanoflakes. \(\hbox {MoS}_2\) and \(\hbox {WS}_2\) were exfoliated by ultrasonic treatment in high-boiling point organic solvent and characterized using UV–VIS spectrophotometry. We find that DFT-RPA yields a good, computationally inexpensive first approximation of the imaginary part of the dielectric function, although excitonic effects require more complex code and extra computing power.

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Acknowledgements

This work is supported by the Serbian MPNTR through Project OI 171005 and by Qatar National Research Foundation through Projects NPRP 7-665-1-125. DFT calculations are performed using computational resources at Johannes Kepler University, Linz, Austria.

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Authors and Affiliations

  1. Graphene Laboratory (GLAB) of Center for Solid State Physics and New Materials, Institute of Physics Belgrade, University of Belgrade, Pregrevica 118, 11080, Belgrade, Serbia

    Jelena Pešić, Jasna Vujin, Tijana Tomašević-Ilić, Marko Spasenović & Radoš Gajić

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  1. Jelena Pešić
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  2. Jasna Vujin
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  3. Tijana Tomašević-Ilić
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  4. Marko Spasenović
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  5. Radoš Gajić
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Correspondence to Jelena Pešić.

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Topical Collection on Focus on Optics and Bio-photonics, Photonica 2017.

Guest Edited by Jelena Radovanovic, Aleksandar Krmpot, Marina Lekic, Trevor Benson, Mauro Pereira, Marian Marciniak.

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Pešić, J., Vujin, J., Tomašević-Ilić, T. et al. DFT study of optical properties of MoS2 and WS2 compared to spectroscopic results on liquid phase exfoliated nanoflakes. Opt Quant Electron 50, 291 (2018). https://doi.org/10.1007/s11082-018-1553-6

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