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Graphdiyne, atomically-thin 2D carbon nanostructure based on sp-sp2 hybridization, is an appealing system potentially showing outstanding mechanical and optoelectronic properties. Surface-catalyzed coupling of halogenated sp-carbon-based…
Electronic structure and magnetic interactions of a Tb adatom on graphene are investigated from first principles using combination of density functional theory and multiconfigurational quantum chemistry techniques including spin-orbit…
Several 2D carbon-based materials have been computationally designed in the last years due to the success achieved by graphene. Here, we propose a new 2D all-sp$^2$ carbon allotrope, named Irida-Graphene (IG), using a bottom-up approach. IG…
Flat-band in twisted graphene bilayer has garnered widespread attention, and whether flat-bands can be realized in carbon monolayer is an interesting topic worth exploring in condensed matter physics. In this work, we demonstrate that,…
Quantum Monte Carlo (QMC) is applied to obtain the fundamental (quasiparticle) electronic band gap, $\Delta_f$, of a semiconducting two-dimensional (2D) phosphorene whose optical and electronic properties fill the void between graphene and…
Recent theory has demonstrated that the value of the electron-phonon coupling strength $\lambda$ can be extracted directly from the thermal attenuation (Debye-Waller factor) of Helium atom scattering reflectivity. This theory is here…
Using the renormalized-ring-diagram approximation, we study the compressibility of the interacting electrons in bilayer graphene. The compressibility is equivalent to the spin susceptibility apart from a constant factor. The chemical…
We present a computational study on the topology, energetics and structural deformations for a large number of experimentally observed defect configurations in graphene. We find that both the number of lost hexagonal carbon rings and…
We present a trajectory-resolved framework for charge transport in graphene and related two-dimensional carbon systems beyond the ideal ballistic and fully coherent limits. Transport is described by kinetic Monte Carlo hopping on a…
We report on the observation of Coulomb drag between graphene-hexagonal boron nitride (hBN) moir\'{e} heterostructure with a moir\'{e} wavelength of $\sim$14 nm and an intrinsic graphene with a lattice constant of $\sim$0.25 nm. By tuning…
In the present study, the anisotropic resistivity of the monolayer graphene has been obtained in semiclassical regime beyond the Dirac point approximation. In particular, detailed investigations were made on the dependence of conductivity…
Based on first-principles calculations, we resent a method to reveal the elastic properties of recently synthesized monolayer hydrocarbon, graphane. The in-plane stiffness and Poisson's ratio values are found to be smaller than those of…
We propose a new allotrope of graphane, named as tricycle graphane,with a 4up/2down UUUDUD hydrogenation in each hexagonal carbon ring,which is different from previously proposed allotropes with UUDUUD(boat-1) and UUUUDD (boat-2) types of…
The phase diagram of the first layer of $^4$He adsorbed on a single graphene sheet has been calculated by a series of diffusion Monte Carlo calculations including corrugation effects. As the number of C-He interactions is reduced with…
The computational research that will be presented compares the coherent states of multiple layer graphene versus the coherent states of lithium ions diffused within this multilayer graphene. Unlike the prevailing research on graphene…
Alkali metal atoms (Li, Na, K, Rb, Cs), dimers and (2$\times$2) monolayers on a graphite (0001) surface have been studied using density functional theory, pseudopotentials, and a periodic substrate. The adatoms bind at the hollow site…
We study the infrared dynamics of low-energy atoms interacting with a sample of suspended graphene at finite temperature. The dynamics exhibits severe infrared divergences order by order in perturbation theory as a result of the singular…
Superstructures of cubic and hexagonal diamonds (h- and c-diamond) comprising a family of stable diamond-like $sp^3$ hybridized novel carbon allotropes are proposed, which are referred to as U$_n$-carbon where $n \geq 2$ denotes the number…
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…
With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations to explore the effect of chemical functionalization on gas…