Related papers: Substrate-aware computational design of two-dimens…
Atomically thin materials, like semiconducting transition metal dichalcogenides (S-TMDs), are highly sensitive to the environment. This opens up an opportunity to externally control their properties by changing their surroundings. We…
Characterization of structural diversity within soft materials is key for engineering new materials for various applications. Small-angle scattering (SAS) is a widely used characterization technique that provides structural information in…
Two-dimensional (2D) heterostructures reveal novel physicochemical phenomena at different length scales, that are highly desirable for technological applications. We present a comprehensive density functional theory study of van der Waals…
The increasing number of protein-based metamaterials demands reliable and efficient theoretical and computational methods to study the physicochemical properties they may display. In this regard, we develop a simulation strategy based on…
Topological flat bands in two-dimensional (2D) moir\'e materials have emerged as promising platforms for exploring the interplay between topology and correlation effects. However, realistic calculations of moir\'e band topology using…
Atomic scale simulations are a key element of modern science in that they allow to understand, and even predict, complex physical or chemical phenomena on the basis of the fundamental laws of nature. Among the different existing atomic…
The advantage of MoS2, compared with graphene, is the direct growth on various oxide substrates by chemical vapor deposition (CVD) without utilizing catalytic metal substrates, which facilitates practical applications for electronics. The…
Molybdenum disulfide (MoS2) of single and few-layer thickness was exfoliated on SiO2/Si substrate and characterized by Raman spectroscopy. The number of S-Mo-S layers of the samples was independently determined by contact-mode atomic-force…
Defects can strongly influence the electronic, optical and mechanical properties of 2D materials, making defect stability under different thermodynamic conditions crucial for material-property engineering. In this paper, we present an…
Recently-synthesised MoSi$_2$N$_4$ is the first septuple layer two-dimensional material, which doesn't naturally occurs as a layered crystal, and has been obtained with CVD growth. It can be considered as MoN$_2$ crystal (with a crystal…
The performance of all-solid-state battery (ASSB) cathodes strongly depends on their microstructure. Optimizing the cathode morphology can therefore enhance effective macroscopic properties such as ionic and electronic conductivity. The…
Memristors based on two-dimensional materials (2DMs) have garnered significant attention due to their fast resistive switching (RS) behavior and atomic-level thickness, which enables low power consumption, making them promising candidates…
The structural, electronic, and dielectric (optical) properties of graphene-like 2D MgO monolayer have been explored through first-principles calculations under bi-axial tensile and compressive mechanical strain within a range of -10% to…
Elastomeric mechanical metamaterials exhibit unconventional behaviour, emerging from their microstructures often deforming in a highly nonlinear and unstable manner. Such microstructural pattern transformations lead to non-local behaviour…
In-plane optical anisotropy has been detected from monolayer MoS$_2$ grown on a-plane (11-20) sapphire substrate in the ultraviolet-visible wavelength range. Based on the measured optical anisotropy, the energy differences between the…
2D materials (2DM) and their heterostructures (2D + nD, n = 0,1,2,3) hold significant promise for applications in Electrochemical Energy Storage Systems (EESS), such as batteries. 2DM can serve as van der Waals (vdW) slick interface between…
Binary carbides demonstrate attractive set of physical properties that are suitable for numerous and diverse applications. In the present study, we have explored the structural properties, electronic structures, elastic constants, acoustic…
The electronic structure of an atomic-layer-deposited MoS2 monolayer on SiO2 was investigated using X-ray absorption spectroscopy (XAS) and synchrotron X-ray photoelectron spectroscopy (XPS). The angle-dependent evolution of the XAS spectra…
Geometrical confinement effect in exfoliated sheets of layered materials leads to significant evolution of energy dispersion with decreasing layer thickness. Molybdenum disulphide (MoS2) was recently found to exhibit indirect to direct gap…
Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations of phonon dispersion relations or thermal properties, but for…