Related papers: Visualizing influence of point defects on electron…
The high-symmetry pseudocubic init cell is often used for modelling the electronic structure of halide perovskites. However, direct comparison of the band structure with more realistic low-symmetry phases is impeded by the zone folding. We…
We present a theoretical study of broadening of defect luminescence bands due to vibronic coupling. Numerical proof is provided for the commonly used assumption that a multi-dimensional vibrational problem can be mapped onto an effective…
Evanescent modes in complete sonic crystals (SC) and SC with point defects are reported both theoretically and experimentally in this paper. Plane wave expansion (PWE) and, in general, $\omega(k)$ methods have been used to calculate band…
In graphene growth, island symmetry can become lower than the intrinsic symmetries of both graphene and the substrate. First-principles calculations and Monte Carlo modeling explain the shapes observed in our experiments and earlier studies…
The newly synthesized two-dimensional polyaniline (C3N) is structurally similar to graphene, and has interesting electronic, magnetic, optical, and thermal properties. Motivated by the fact that point defects in graphene give rise to…
The Y-chart is a powerful tool for understanding the relationship between various views (behavioral, structural, physical) of a system, at different levels of abstraction, from high-level, architecture and circuits, to low-level, devices…
An analysis of electron transport in graphene is presented in the presence of various arrangement of delta-function like magnetic barriers. The motion through one such barrier gives an unusual non specular refraction leading to asymmetric…
In graphene moir\'e superlattices, electronic interactions between layers are mostly hidden as band structures get crowded because of folding, making their interpretation cumbersome. Here, the evolution of the electronic band structure as a…
Control of atomic-scale interfaces between materials with distinct electronic structures is crucial for the design and fabrication of most electronic devices. In the case of two-dimensional (2D) materials, disparate electronic structures…
We prescribe general rules to predict the existence of edge states and zero-energy flat bands in graphene nanoribbons and graphene edges of arbitrary shape. No calculations are needed. For the so-called {\it{minimal}} edges, the projection…
The development of high-energy and high-power density supercapacitors (SCs) is critical for enabling next-generation energy storage applications. Nanocarbons are excellent SC electrode materials due to their economic viability, high-surface…
The electronic structure of pentacene decorated with dipole groups (d-pentacene) and adsorbed onto a graphene substrate has been studied within the density functional theory. Three reference configurations have been considered, namely the…
Multilayered van der Waals structures often lack periodicity, which difficults their modeling. Building on previous work for bilayers, we develop a tight-binding based, momentum space formalism capable of describing incommensurate…
Geometric optimization and electronic properties of Stone-Wales defective antimonene nanotubes are calculated by the method of first -principle calculations based on density functional theory. Various nanotubes are investigated according to…
During the synthesis of ultra-thin materials with hexagonal lattice structure Stone-Wales (SW) type of defects are quite likely to be formed and the existence of such topological defects in the graphene-like structures results in dramatical…
A spectrally formulated finite element analysis based methodology has been proposed to calculate phononic band structure of reticulated honeycomb lattices having translationally invariant repetitive elements called unit cells. Bloch…
Effect of electric field on the band structures of graphene/BN and BN/BN bilayers is investigated within the framework of density functional theory. A relatively large degree of modulation is predicted for the graphene/BN bilayer. The…
Only one atom thick and not inclined to lattice defects, graphene represents the ultimate crystalline membrane. However, its structure reveals unique features not found in other crystalline membranes, in particular the existence of ripples…
We study the problem of impurities and mid-gap states in a biased graphene bilayer. We show that the properties of the bound states, such as localization lengths and binding energies, can be controlled externally by an electric field…
Topological defects in graphene, dislocations and grain boundaries, are still not well understood despites the considerable number of experimental observations. We introduce a general approach for constructing dislocations in graphene…