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Raman Signatures of Surface and Interface Effects in Two-Dimensional Layered Materials: Theoretical Insights

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Raman Spectroscopy of Two-Dimensional Materials

Part of the book series: Springer Series in Materials Science ((SSMATERIALS,volume 276))

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Abstract

Raman spectroscopy is a non-destructive and versatile method of identifying materials through their Raman “fingerprints”. To this end, first principles calculations are essential to predict the Raman spectra of different materials. First principles calculations, together with parametrized models, can also give atomic scale insights into the origins of Raman shifts and Raman intensities, thus providing a guide to experiments. In this chapter, we will discuss some insights we have gained through our theoretical modeling of Raman spectra in 2D materials and their heterostructures. In particular, we show that surface and interface effects in 2D materials can give rise to observable changes in the Raman spectra. For example, we show that the formation of a surface in the 2D material leads to larger interatomic force constants at the surface, which results in experimentally observed anomalous frequency trends of the \( {E}_{2g}^1 \) mode in MoS2, and the \( {E}_{2g}^1 \) and \( {B}_{2g}^1 \) modes in WSe2. We further show that the Raman intensities of the interlayer shear modes in 2D layered materials can be simply predicted based on the stacking sequence.

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Authors and Affiliations

  1. Centre for Advanced 2D Materials, National University of Singapore, Singapore, Singapore

    Sandhya Chintalapati & Su Ying Quek

  2. Department of Applied Physics, The Hong Kong Polytechnic University, Hong Kong, People’s Republic of China

    Xin Luo

  3. Department of Physics, National University of Singapore, Singapore, Singapore

    Su Ying Quek

Authors
  1. Sandhya Chintalapati
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  2. Xin Luo
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  3. Su Ying Quek
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Correspondence to Xin Luo or Su Ying Quek .

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Editors and Affiliations

  1. Center of Materials Science and Opto-Electronics Engineering & CAS Center of Excellence in Topological Quantum Computation and University of Chinese Academy of Sciences, State Key Laboratory of Superlattices and Microstructures, Institute of Semiconductors and Chinese Academy of Sciences, Beijing, China

    Ping-Heng Tan

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Chintalapati, S., Luo, X., Quek, S.Y. (2019). Raman Signatures of Surface and Interface Effects in Two-Dimensional Layered Materials: Theoretical Insights. In: Tan, PH. (eds) Raman Spectroscopy of Two-Dimensional Materials. Springer Series in Materials Science, vol 276. Springer, Singapore. https://doi.org/10.1007/978-981-13-1828-3_8

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