Related papers: Visualizing influence of point defects on electron…
We have studied the effect of photoelectrons on defect formation in graphene during extreme ultraviolet (EUV) irradiation. Assuming the major role of these low energy electrons, we have mimicked the process by using low energy primary…
Defects are inevitably present in two-dimensional (2D) materials and usually govern their various properties. Here a comprehensive density functional theory-based investigation of 7 kinds of point defects in a recently produced {\gamma}…
A review work is done for electronic and optical properties of graphene nanoribbons in magnetic, electric, composite, and modulated fields. Effects due to the lateral confinement, curvature, stacking, non-uniform subsystems and hybrid…
Chiral graphene nanoribbons are extremely interesting structures due to their low bandgaps and potential development of spin-polarized edge states. Here, we study their band structure on low work function silver surfaces and assess the…
We show that patterned defects can be used to disrupt the sub-lattice symmetry of graphene so as to open up a band gap. This way of modifying graphene's electronic structure does not rely on external agencies, the addition of new elements…
Combining the electronic structures of two-dimensional monolayers in ultrathin hybrid nanocomposites is expected to display new properties beyond their simplex components. Here, first-principles calculations are performed to study the…
Graphene is an ideal platform to study many-body effects due to its semimetallic character and the possibility to dope it over a wide range. Here we study the width of graphene's occupied $\pi$-band as a function of doping using…
Superconductivity in single-layer graphene has attracted considerable interest. Here, using the determinant quantum Monte Carlo method, we study transitions of superconductivity and magnetism in a monolayer graphene with a special periodic…
In this article, we report band structure studies of zigzag graphene nanoribbons (ZGNRs) on introducing defects (sp_3 hybridized carbon atoms) in different concentrations at edges by varying the ratio of sp_3 to sp_2 hybridized carbon…
While defects are generally considered to be unavoidable in experiments, engineering them is also a way of manipulating the physical properties of materials. In this study, the role of periodically arranged single vacancy defects in…
Optical properties of graphene are explored by using the generalized tight-binding model. The main features of spectral structures, the form, frequency, number and intensity, are greatly enriched by the complex relationship among the…
The correlation of odd electrons in graphene turns out to be significant so that the species should be attributed to correlated ones. This finding profoundly influences the computational strategy addressing it to multireference…
We have investigated the effect of imperfect circular polarization on the angle-resolved photoemission spectroscopy signal, using graphene as a prototypical system that can be understood within tight-binding formalism. We found that perfect…
In recent years there has been significant debate on whether the edge type of graphene nanoflakes (GNF) or graphene quantum dots (GQD) are relevant for their electronic structure, thermal stability and optical properties. Using computer…
We show how arbitrary unit cells of periodic materials can be represented as graphs whose nodes represent atoms and whose weighted edges represent tunneling connections between atoms. Further, we present methods to calculate the band…
We used the binding energy-bond-charge model to study the atomic bonding and electrical properties of the two-dimensional graphene/BN van der Waals heterostructure. We manipulated its atomic bonding and electrical properties by…
We show that when the pseudomagnetic fields created by long wavelength deformations are appropriately coupled with a scalar electric potential, a significant energy gap can emerge due to the formation of a Haldane state. Ramifications of…
Graphene's structure bears on both the material's electronic properties and fundamental questions about long range order in two-dimensional crystals. We present an analytic calculation of selected area electron diffraction from multi-layer…
Regular nanoscale perforations in graphene (graphene antidot lattices, GAL) are known to lead to a gap in the energy spectrum, thereby paving a possible way towards many applications. This theoretical prediction relies on a perfect…
A novel type of photonic crystal formed by embedding a periodic array of constituent stacks of alternating graphene and dielectric discs into a background dielectric medium is proposed. The photonic band structure and transmittance of such…