Related papers: High-throughput computational characterization of …
In recent years, a lot of scientific research effort has been put forth for the investigation of Transition Metal Dichalcogenides (TMDC) and other Two Dimensional (2D) materials like Graphene, Boron Nitride. Theoretical investigation on the…
The investigation of 2D van der Waals (vdW) materials is a vibrant, fast moving and still growing interdisciplinary area of research. 2D vdW materials are truly 2D crystals with strong covalent in-plane bonds and weak van der Waals…
Lateral heterostructures of 2D transition metal dichalcogenide offer a powerful platform to investigate photonic and electronic phenomena at atomically sharp interfaces. However, their controlled engineering, including tuning lateral domain…
We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a…
It is well-known experimentally that the positively-charged muon and the muonium atom may bind to molecules and solids, and through muon$'$s magnetic interaction with unpaired electrons, valuable information on the local environment…
Machine learning (ML) plays an important role in quantum chemistry, providing fast-to-evaluate predictive models for various properties of molecules. However, most existing ML models for molecular electronic properties use density…
The optical response of two-dimensional (2D) materials has been customarily calculated ab initio using plane waves and without separating the most important orbitals contributions. In the family of transition metal dichalcogenides (TMDC)…
Transition metal dichalcogenides (TMDs) are layered semiconducting van der Waal crystals and promising materials for a wide range of electronic and optoelectronic devices. Realizing practical electrical and optoelectronic device…
Two-dimensional (2D) transition metal dichalcogenides (TMDCs) have been the subject of sustained research interest due to their extraordinary electronic and optical properties. They also exhibit a wide range of structural phases because of…
Alloying is an established strategy to tune the properties of bulk compounds for desired applications. With the advent of nanotechnology, the same strategy can be applied to 2D materials for technological applications, like single-layer…
Layered van der Waals transition metal dichalcogenides (TMDCs), generally composed of three atomic X-M-X planes in each layer (M = transition metal, X = chalcogen), provide versatile platforms for exploring diverse quantum phenomena. In…
This is the second and the final part of the review on density functional theory (DFT), referred to as DFT-II. In the first review, DFT-I, we have discussed wavefunction-based methods, their complexity, and the basic of density functional…
Environmental concerns are driving the search for greener yet efficient solvents. Supercritical CO2 (scCO2) is a promising candidate due to its non-toxicity and the potential for reusing CO2 emissions. It also offers a versatile range of…
Atomically thin transition metal dichalcogenides (TMDs) hold promising potential for applications in optoelectronics. Due to their direct band gap and the extraordinarily strong Coulomb interaction, TMDs exhibit efficient light-matter…
Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate…
The transition-metal dichalcogenide (TMDC) in the family of $\mathrm{MX}_2$ ($\mathrm{M}=\mathrm{Mo},\mathrm{W}$; $\mathrm{X}=\mathrm{S},\mathrm{Se}$) and the graphene monolayer are atomically thin semiconductors and semimetal,…
The high critical superconducting temperatures ($T_c$s) of metal hydride phases with clathrate-like hydrogen networks have generated great interest. Herein, we employ the Density Functional Theory-Chemical Pressure (DFT-CP) method to…
We analyze the electronic structure and level alignment of transition-metal phthalocyanine (MPc) molecules adsorbed on two-dimensional MoS$_2$ employing density functional theory (DFT) calculations. We develop a procedure for…
We performed high-throughput density functional theory calculations of optical matrix elements between band edges across a diverse set of non-magnetic two-dimensional monolayers with direct band gaps. Materials were ranked as potential…
A novel phenomenological framework for an efficient estimation of the thermo-electric properties at room temperature and elevated temperatures of body-centered cubic (BCC) transition metal concentrated alloys is proposed in this work. The…