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We demonstrate that a single layer of graphene subject to a superlattice potential nearly commensurate to a $\sqrt{3} \times \sqrt{3}$ supercell exactly maps to the chiral model of twisted bilayer graphene, albeit with half as many degrees…
Successful synthesis of the nitrogenated holey two-dimensional structures C2N (Nat. Commun. 2015, 6, 6486) using simply wet-chemical reaction offer a cost-effective way to generate other 2D materials with novel optical and electronic…
Transition metal dichalcogenide (TMDC) monolayers present a remarkable multifunctional material with potential to enable the development of a wide range of novel devices. However, the functionalities observed often fall short of the…
Molecular Mechanics describes molecules as particle configurations interacting via classical potentials. These {\it configurational energies} usually consist of the sum of different phenomenological terms which are tailored to the…
Research on two-dimensional van der Waals materials has demonstrated that the layer degree of freedom can significantly alter the physical properties of materials due to the substantial modification of bulk bands. Inspired by this concept,…
Two-dimensional (2D) carbon allotropes have received considerable attention due to their unique properties and potential applications in several fields, including electronics, catalysis, energy storage, and sensing. Following the…
The mechanical and electronic properties of transition metal dichalcogenide (TMD) monolayers corresponding to transition groups IV, VI, and X are explored under mechanical bending from first principles calculations using the strongly…
Phosphorene, a monolayer of black phosphorus (BP), is an elemental two-dimensional material with interesting physical properties, such as high charge carrier mobility and exotic anisotropic in-plane properties. To fundamentally understand…
Due to the absence of interlayer coupling and inversion symmetry, transition metal dichalcogenide (MX$_2$) semiconductor monolayers exhibit novel properties that are distinctly different from their bulk crystals such as direct optical band…
Unlike bilayers or a few layers thick materials, heterostructures are designer materials formed by assembling different monolayers in any desired sequence. As a result, while multilayer materials come with their intrinsic properties,…
We study the spreading kinetics of a monolayer of hard-core particles on a semi-infinite, chemically heterogeneous solid substrate, one side of which is coupled to a particle reservoir. The substrate is modeled as a square lattice…
We have studied the electronic properties, in relation to their structural properties, of monolayers of 1-octadecene attached on a hydrogen-terminated (111) silicon surface. The molecules are attached using the free-radical reaction between…
Using first-principles calculations, we examine the electronic structure of quasi-one-dimensional fullerene nanoribbons derived from two-dimensional fullerene networks. Depending on the edge geometry and width, these nanoribbons exhibit a…
We present a paradigm in constructing very stable, faceted nanotube and fullerene structures by laterally joining nanoribbons or patches of different planar phosphorene phases. Our ab initio density functional calculations indicate that…
The intrinsic channel properties of monolayer and multilayer graphene were systematically investigated as a function of layer number by the exclusion of contact resistance using four-probe measurements. We show that the continuous change in…
Interest in the application of thermoelectric devices for renewable energy has risen over the past decade. In this paper, we calculate the transport properties of various configurations of the transition metal dichalcogenide (TMD) MSe$_2$…
Using a first-principles total energy methodology, we investigated the properties of graphene-like carbon mono and bilayers, functionalized with nitrogen and boron atoms. The resulting stable structures were explored in terms of their…
A two dimensional (2D) Group-VI Te monolayer, tellurene, is predicted by using the first-principles calculations, which consists of planner four-membered and chair-like six-membered rings arranged alternately in a 2D lattice. The phonon…
Molecular self-assembly plays a very important role in various aspects of technology as well as in biological systems. Governed by the covalent, hydrogen or van der Waals interactions - self-assembly of alike molecules results in a large…
Two-dimensional (2D) materials have emerged as promising candidates as photocatalytic materials due to their large surface areas and tunable electronic properties. In this work, we systematically design and screen a series of…