Related papers: Strain-tunable band parameters of ZnO monolayer in…
Following recently published study of Prezhdo and coworkers (JPC Letters, 2014, 5, 4129-4133), we report a systematic investigation of how monovalent and divalent ions influence valence electronic structure of graphene. Pure density…
We present a first-principles study of the atomic, electronic, and magnetic properties of two-dimensional (2D), single and bilayer ZnO in honeycomb structure and its armchair and zigzag nanoribbons. In order to reveal the dimensionality…
Graphene is a two-dimensional layer of carbon atoms arranged in a honeycomb lattice, whose outstanding properties makes it an excellent material for future electronic and photonic terahertz (THz) devices. In this work, we design hybrid…
We present exemplary results of extensive studies of mechanical, electronic and transport properties of covalent functionalization of graphene monolayers (GML) with -NH2. We report new results of ab initio studies of covalent…
Search for low-dimensional materials with unique electronic properties is important for the development of electronic devices in nano scale. Through systematic first-principles calculations, we found that the band gaps of the…
Graphene, a unique two-dimensional material of carbon in a honeycomb lattice, has brought remarkable breakthroughs across the domains of electronics, mechanics, and thermal transport, driven by the quasiparticle Dirac fermions obeying a…
Impact of induced strain on charge carrier mobility is investigated for a monolayer graphene sheet. Mobility is computed within Born approximation by including impurity scattering, surface roughness effects and interaction with lattice…
We investigated the topological property of magnon bands in the collinear magnetic orders of zigzag and stripy phases for the antiferromagnetic honeycomb lattice and identified Berry curvature and symmetry constraints on the magnon band…
Sliding and twisting van der Waals layers with respect to each other gives rise to moir\'e structures with emergent electronic properties. Electrons in these moir\'e structures feel weak potentials that are typically in the tens of…
Zinc oxynitride (ZnO$_x$N$_y$) has recently emerged as a highly promising band gap-tunable semiconductor material for optoelectronic applications. In this study, a novel DC reactive sputtering protocol was developed to fabricate…
The adsorption of an alkali-metal submonolayer on graphene occupying every third hexagon of the honeycomb lattice in a commensurate $(\sqrt{3}\times\sqrt{3})R30^\circ$ arrangement induces an energy gap in the spectrum of graphene. To…
Two-dimensional systems with flat bands support correlated phases such as superconductivity and charge fractionalization. While twisted moire systems like twisted bilayer graphene have revealed such states, they remain complex to control.…
Electron doping is an excellent tuning knob to explore different phases of matter in two-dimensional (2D) materials. For example, tuning the Fermi level at a van Hove singularity in twisted bilayer graphene can enhance electron-electron…
We utilized a simple, robust, first principle method, based on basis set optimization with the BZW-EF method, to study the electronic and related properties of transition metal mono-nitrides: ScN and YN. We solved the KS system of equations…
Hexagonal Boron Nitride substrates have been shown to dramatically improve the electric properties of graphene. Recently, it has been observed that when the two honeycomb crystals are close to perfect alignment, strong lattice distortions…
The remarkable properties of graphene are inherent to its 2D honeycomb lattice structure. Its low dimensionality, which makes it possible to rearrange the atoms by applying an external force, offers the intriguing prospect of mechanically…
Artificial graphene consisting of honeycomb lattices other than the atomic layer of carbon has been shown to exhibit electronic properties similar to real graphene. Here, we reverse the argument to show that transport properties of real…
Flat electronic bands with tunable structures offer opportunities for the exploitation and manipulation of exotic interacting quantum states. Here, we present a controllable route to construct easily tunable flat bands in folded graphene,…
Van de Waals heterostructures (VDWH) is an emerging strategy to engineer the electronic properties of two-dimensional (2D) material systems. Motivated by the recent discovery of MoSi$_2$N$_4$ - a synthetic septuple-layered 2D semiconductor…
In this study, we highlight the potential of strain engineering in graphene/hBN (hexagonal Boron nitride) 2D heterostructures, enabling their use as wide-range light absorbers with significant implications for optoelectronic applications.…