The chemical doping of monolayer and bilayer graphene with aluminium, silicon,
phosphorus and sulfur was investigated. Si-doped graphene has the lowest formation …

We have applied dispersion corrected density functional theory to gauge the reactivity of the
most common defects found in graphene. Specifically, we investigated single vacancies …

Using density-functional theory calculations on a variety of model surfaces, we demonstrate
that the low theoretical quantum capacitance of graphene-based electrodes can be …

Abstract α-Graphyne, a carbon-expanded version of graphene ('carbo-graphene') that was
recently evidenced as an alternative zero-gap semiconductor, remains a theoretical …

First principle calculations were applied to study the electronic properties of S and P-doped
graphene. In particular, the PBE and HSE06 density functionals were utilized. The …

We have employed density functional theory to unravel the structural and electronic
properties of sulfur and nitrogen dual-doped graphene. In the preferred configuration, the …

Understanding the ways graphene can be functionalized is of great importance for many
contemporary technologies. Using density functional theory calculations we investigate how …

In this contribution we inspect the adsorption of H, OH, Cl and Pt on oxidized graphene
using DFT calculations. The introduction of epoxy and hydroxyl groups on the graphene …

First-principles density functional theory calculations are performed to study the stability and
electronic properties of hydrogenated and fluorinated two-dimensional sp3 boron phosphide …

For carbon-based materials, in contrast to metal surfaces, a general relationship between
strain and reactivity is not yet established, even though there are literature reports on …