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DFT calculations of the electronic structure of graphane and stoichiometrically halogenated graphene derivatives (fluorographene and other analogous graphene halides) show (i) localized orbital basis sets can be successfully and effectively…
From first principles calculations, we investigate the stability and physical properties of single layer h-BN sheet chemically functionalized by various groups viz. H, F, OH, CH3, CHO, CN, NH2 etc. We find that full functionalization of…
Monolayers of semiconducting transition metal dichalcogenides are a strongly emergent platform for exploring quantum phenomena in condensed matter, building novel opto-electronic devices with enhanced functionalities. Due to their atomic…
Intercalation is an established technique for tailoring the electronic structure of epitaxial graphene. Moreover, it enables the synthesis of otherwise unstable two-dimensional (2D) layers of elements with unique physical properties…
We have studied, both experimentally and theoretically, the change of the so-called 2D band of the Raman scattering spectrum of graphene (the two-phonon peak near 2700 cm-1) in an external magnetic field applied perpendicular to the…
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.…
We investigate gated multilayer graphene with stacking order change along the armchair direction. We consider some layers cracked to release shear strain at the stacking domain wall. The energy cones of graphene overlap along the…
In this review, we present recent works on materials whose common point is the presence of electronic bands of very low dispersion, called "flat bands", which are due to specific atomic order effects without electron interactions. These…
Hybrid heterostructures based on bulk GaN and two-dimensional (2D) materials offer novel paths toward nanoelectronic devices with engineered features. Here, we study the electronic properties of a mixed-dimensional heterostructure composed…
The crystal structure of solid-state matter greatly affects its electronic properties. For example in multilayer graphene, precise knowledge of the lateral layer arrangement is crucial, since the most stable configurations, Bernal and…
We probe electronic excitations between Landau levels in freestanding $N-$layer graphene over a broad energy range, with unprecedented spectral and spatial resolution, using micro-magneto Raman scattering spectroscopy. A characteristic…
Certain layered transition metal dichalcogenides (TMDCs), such as 1T-TaS2, show a rich collection of charge density wave (CDW) phases at different temperatures, and their atomic structures and electron conductions have been widely studied.…
Based on first principles calculation, the electronic properties of graphene on metal (Ti, Ca, Ni, Mn, Co, Fe, Cr, K) modified SiO2 substrate have been studied. The results of binding energies supported graphene indicate that the metal…
Multi-layer graphene on the carbon face of silicon carbide is an intriguing electronic system which typically consists of a stack of ten or more layers. Rotational stacking faults in this system dramatically reduce inter-layer coherence. In…
The Joule heating effect on graphene electronic properties is investigated by using full-band Monte Carlo electron dynamics and three-dimensional heat transfer simulations self-consistently. A number of technologically important substrate…
Chemical functionalization has proven to be a promising means of tailoring the unique properties of graphene. For example, hydrogenation can yield a variety of interesting effects, including a metal-insulator transition or the formation of…
We study the behavior of charge carriers in graphene in inhomogeneous perpendicular magnetic fields. We consider two types of one-dimensional magnetic profiles, uniform in one direction: a sequence of N magnetic barriers, and a sequence of…
Quasi free-standing monolayer graphene can be produced by intercalating species like oxygen or hydrogen between epitaxial graphene and the substrate crystal. If the graphene is indeed decoupled from the substrate, one would expect the…
We investigate the effect of charge carrier interaction with surface optical phonons on the band properties of monolayer black phosphorus induced by polar substrates. We develop an analytical method based on the Lee-Low-Pines theory to…
Two-dimensional (2D) honeycomb photonic crystals with cylinders and connecting walls have the potential to have a large full band gap. In experiments, 2D photonic crystals do not have an infinite height, and therefore, we investigate the…