Theoretical assessment of Raman spectra on MXene Ti2C: from monolayer to bilayer

文献情報

出版日 2021-08-18

DOI 10.1039/D1CP03117A

インパクトファクター 3.676

著者

Weiliang Wang

原文を見る

要旨

The structural, vibrational and Raman spectra properties of monolayer and bilayer Ti2C excited by two commonly used laser lines (532 nm and 633 nm) are investigated by first principles calculations to establish a correlation among layer stacks and optical features for two-dimensional MXenes. The stability of the monolayer and the energetically preferable stacking configuration are demonstrated by phonon dispersion. The monolayer and bilayer Ti2C systems are found to exhibit different point group symmetries and thereby the Raman properties due to the symmetry breaking of the bilayer structure caused by interlayer van der Waals interactions. We listed all Raman-active modes for monolayer (bilayer) Ti2C, i.e., one (five) out-of-plane A1g (A1) and one (five) pair (pairs) of degenerate in-plane Eg (E) vibration modes. Polarization angle dependent Raman intensity has been discussed in terms of the locations of two (four) maxima in the parallel (perpendicular) configuration, which might be applied in experimentally identifying monolayer and bilayer Ti2C. The difference in the polarization direction averaged Raman spectra between monolayer and bilayer Ti2C can be explained by the characteristics of light absorbance.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.