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We study the effect of boron (B) and Phosphorous (P) co-doping on electronic and optical properties of graphitic carbon nitride (g-C$_3$N$_4$ or GCN) monolayer using density functional simulations. The energy band structure indicates that…
We have demonstrated that the island nucleation in the initial stage of epitaxial thin film growth can be tuned by substrate surface charge doping. This charge effect was investigated using spin density functional theory calculation in…
We report on the detection and charge distribution analysis for nitrogen substitutional dopants in single layer graphene membranes by aberration-corrected high-resolution transmission electron microscopy (HRTEM). Further, we show that the…
Graphene modifications with oxygen or hydrogen are well known in contrast to carbon attachment to the graphene lattice. The chemical modification of graphene sheets with aromatic diazonium ions (carbon attachment) is analyzed by confocal…
When combined with graphene, hexagonal boron nitride (h-BN) is an ideal substrate and gate dielectric with which to build metalh-BN|graphene field-effect devices. We use first-principles density functional theory (DFT) calculations for…
Combining the electronic properties of graphene and molybdenum disulphide (MoS$_2$) monolayers in two-dimensional (2D) ultrathin hybrid nanocomposites have been synthesized experimentally to create excellent electronic, electrochemical,…
Graphene is thought to be a promising materials for many applications. However, pristine graphene is not suitable for most electrochemical devices, where defect engineering is crucial for its performance. We demonstrate how boron doping of…
We report {\it ab initio} calculations of the structural, electronic and magnetic properties of a graphene monolayer substitutionally doped with Co (Co$_{sub}$) atoms. We focus in Co because among traditional ferromagnetic elements (Fe, Co…
Graphene covered metal nanoparticles constitute a novel type of hybrid materials, which provide a unique platform to study plasmonic effects, surface-enhanced Raman scattering (SERS), and metal-graphene interactions at the nanoscale. Such a…
We simulate the optical and electrical responses in gallium-doped graphene. Using density functional theory with a local density approximation, we simlutate the electronic band structure and show the effects of impurity doping (0-3.91\%) in…
The electronic transport properties of single layer graphene having a dilute coating of indium adatoms has been investigated. Our studies establish that isolated indium atoms donate electrons to graphene and become a source of charged…
It has long been an ultimate goal to introduce chemical doping at the atomic level to precisely tune properties of materials. Two-dimensional materials have natural advantage because of its highly-exposed surface atoms, however, it is still…
Due to their unique dimensionality, the physical properties of two-dimensional materials are deeply impacted by their surroundings, calling for a thorough understanding and control of these effects. We investigated the influence of the…
For centrosymmetric materials such as monolayer graphene, no optical second harmonic generation (SHG) is generally expected because it is forbidden under the electric-dipole approximation. Yet we observed a strong, doping induced SHG from…
High quality graphene nanoribbons (GNRs) grown by on-surface synthesis strategies with atomic precision can be controllably doped by inserting heteroatoms or chemical groups in the molecular precursors. Here, we study the electronic…
The electrical properties of graphene are known to be modified by chemical species that interact with it. We investigate the effect of doping of graphene-based devices by toluene (C6H5CH3). We show that this effect has a complicated…
Penta-graphene (PG) is a carbon allotrope that has recently attracted the attention of the materials science community due to its interesting properties for renewable energy applications. Although unstable in its pure form, it has been…
Porous graphene structures, also termed graphene nanomeshes (GNMs), are garnering increasing interest due to their potential application to important technologies such as chemical sensing, ion-filtration, and nanoelectronics. Semiconducting…
Graphene-based materials have been suggested for applications ranging from nanoelectronics to nanobiotechnology. However, the realization of graphene-based technologies will require large quantities of free-standing two-dimensional (2D)…
Boron-doped single crystal diamond films were grown homoepitaxially on synthetic (100) Type Ib diamond substrates using microwave plasma assisted chemical vapor deposition. A modification in surface morphology of the film with increasing…