Related papers: A library of ab initio Raman spectra for automated…
Optical contrast is the most common preliminary method to identify layer number of two-dimensional (2D) materials, but is seldom used as a confirmatory technique. We explain the reason for variation of optical contrast between imaging…
We demonstrate the possibility in quantifying the Raman intensities for both specimen and substrate layers in a common stacked experimental configuration and, consequently, propose a general and rapid thickness identification technique for…
Optical spectroscopy techniques such as differential reflectance and transmittance have proven to be very powerful techniques to study 2D materials. However, a thorough description of the experimental setups needed to carry out these…
We perform extensive density functional theory (DFT) calculations to determine the stability and elementary properties of 4249 previously unexplored monolayer crystals. The monolayers comprise the most stable subset (energy within 0.1…
Raman spectroscopy is a powerful and non-invasive method for analysis of chemicals and detection of unknown substances. However, Raman signal is so weak that background noise can distort the actual Raman signal. These baseline shifts that…
Raman spectroscopy is a well established tool for the analysis of vibration spectra, which then allow for the determination of individual substances in a chemical sample, or for their phase transitions. In the…
Two-dimensional (2D) materials have been extensively studied in recent years due to their unique properties and great potential for applications. Different types of structural defects could present in 2D materials and have strong influence…
2D layered materials have recently attracted tremendous interest due to their fascinating properties and potential applications. The interlayer interactions are much weaker than the intralayer bonds, allowing the as-synthesized materials to…
Molybdenum sulfides are in the spotlight of materials science thanks to their interesting properties for applications in optoelectronics, nanocomposites, lubricants, and catalysis. The structural characterization of Molybdenum sulfides is a…
Monolayer transition metal dichalcogenides (TMDs) are a key class of two-dimensional (2D) materials with broad technological potential. Their Janus counterparts exhibit unique properties due to broken out-of-plane symmetry and further…
We introduce the Computational 2D Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around 1500 two-dimensional materials distributed over more than…
We present an approach for the efficient calculation of vibrational Raman intensities in periodic systems within density functional theory. The Raman intensities are computed from the second order derivative of the electronic density matrix…
Optical microscopy is believed to be an efficient method for identifying layer number of two-dimensional 2D materials. However, since illuminants, cameras and their parameters are different from lab to lab, it is impossible to identify…
Layered materials (LMs), such as graphite, hexagonal boron nitride, and transition-metal dichalcogenides, are at the centre of an ever increasing research effort, due to their scientific and technological relevance. Raman and infrared…
The use of simple, fast and economic experimental tools to characterize low-dimensional materials is an important step in the process of democratizing the use of such materials in laboratories around the world. Raman spectroscopy has arisen…
Raman spectroscopy is one of the most extended experimental techniques to investigate thin-layered 2D materials. For a complete understanding and modeling of the Raman spectrum of a novel 2D material, it is often necessary to combine the…
Single- and few-layer MoS2 has recently gained attention as an interesting new material system for opto-electronics. Here, we report on scanning Raman measurements on few-layer MoS2 flakes prepared by exfoliation. We observe a Raman mode…
Since the stacking order sensitively affects various physical properties of layered materials, accurate determination of the stacking order is important for studying the basic properties of these materials as well as for device…
In order to deepen in the knowledge of the vibrational properties of 2-dimensional MoS2 atomic layers, a complete and systematic Raman scattering analysis has been performed using both bulk single crystal MoS2 samples and atomically thin…
We study the Raman spectrum of CrI$_3$, a material that exhibits magnetism in a single-layer. We employ first-principles calculations within density functional theory to determine the effects of polarization, strain, and incident angle on…