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We present a comprehensive first-principles Density Functional Theory (DFT) analyses of the interfacial strength and bonding mechanisms between crystalline and amorphous selenium(Se) with graphene(Gr), a promising duo for energy storage…
A novel nanoelectronic device is constructed by graphyne that is robustly connected between graphene electrodes, where graphyne is composed of hexagonal carbon rings and carbon chains. Owing to similarities between the bond lengths and unit…
Networks of solution-processed nanomaterials are important for multiple applications in electronics, sensing and energy storage/generation. While it is known that network morphology plays a dominant role in determining the physical…
Graphene with its dispersion relation resembling that of photons offers ample opportunities for applications in electron optics. The spacial variation of carrier density by external gates can be used to create electron waveguides, in…
We use large scale ab-initio calculations to describe electronic structures of graphene, graphene nanoribbons, and carbon nanotubes periodically perforated with nanopores. We disclose common features of these systems and develop a unified…
We combine $^{57}$Fe M\"ossbauer spectroscopy and $^{57}$Fe nuclear resonant inelastic x-ray scattering (NRIXS) in nanoscale polycrystalline [bcc-$^{57}$Fe/MgO] multilayers with various Fe layer thicknesses and layer-resolved…
We propose monolayer epitaxial graphene and hexagonal boron nitride (h-BN) as ultimate thickness covalent spacers for magnetoresistive junctions. Using a first-principles approach, we investigate the structural, magnetic and spin transport…
Both boron nitride (BN) and carbon (C) have sp, sp2 and sp3 hybridization modes, and thus resulting in a variety of BN and C polymorphs with similar structures, such as hexagonal BN (hBN) and graphite, cubic BN (cBN) and diamond. Here, five…
A systematic study is conducted on the fluorination-enriched essential properties of 2D graphene and 1D graphene nanoribbons using the first-principles method. The combined effects, which arise from the significant chemical bonds in C-C,…
Two-dimensional (2D) magnetic materials integrated with graphene offer a compelling platform for next-generation spintronic devices, yet nickel in its 2D form remains largely unexplored, due to fundamental synthesis limitations. Here, we…
We investigate the conductance properties of a hybrid ferromagnet-semiconductor structure consisting of a confined two-dimensional electron gas and a transverse ferromagnetic strip on top. Within the framework of the Landauer-B\"uttiker…
We use first-principles calculations based on density functional theory to investigate the magnetic exchange interaction of Fe clusters on Rh(111) and Ru(0001). We consider dimers, trimers, tetramers, and pentamers of different shape in fcc…
We present a theoretical analysis of interface states emerging at junctions between armchair graphene nanoribbons of varying widths. By exploring diverse width combinations and junction geometries, we demonstrate that predicting the precise…
The last decade has seen a flurry of studies related to graphene nanoribbons owing to their potential applications in the quantum realm. However, little experimental work has been reported towards nanoribbons of other 2D materials due to…
Monolayer lateral heterostructure of graphene and hexagonal boron nitride (h-BNC) has attracted a growing attention mainly due to its tunable band-gap character and unique physical properties at interface. Hereby, we reported the first-time…
Interfaces play a key role in low dimensional materials like graphene or its boron nitrogen analog, white graphene. The edge energy of h-BN has not been reported as its lower symmetry makes it difficult to separate the opposite B-rich and…
The possibility to control the commensurability and distance between graphene layers separated by a dielectric spacer is considered by the example of a heterostructure consisting of double-layer graphene separated by atomic layers of argon.…
Two-dimensional (2D) materials for their versatile band structures and strictly 2D nature have attracted considerable attention over the past decade. Graphene is a robust material for spintronics owing to its weak spin-orbit and hyperfine…
The nonlinear frequencies of pre-stressed graphene-based structures, such as flat graphene sheets and carbon nanotubes, are calculated. These structures are modeled with a nonlinear hyperelastic shell model. The model is calibrated with…
Recent discovery of a novel hexagonal phase of GeSe (Gamma-GeSe) has triggered great interests in nanoelectronics applications owing to its electrical conductivity of bulk phase even higher than graphite while its monolayer is a…