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Ultrathin polymer-graphene heterostructures are promising materials for next generation optoelectronic and photovoltaic technologies, while the influence of the polymer's structural variation on interfacial charge transfer remains unclear.…
Experimental advances in the fabrication and characterization of few-layer materials stacked at a relative twist of small angle have recently shown the emergence of flat energy bands. As a consequence electron interactions become relevant,…
In a recent paper [Phys. Rev. B 89, 125418 (2014)], the authors argue that it is possible to map the electronic properties of twisted bilayer graphene to those of bilayer graphene in an in-plane magnetic field. However, their description of…
We explore the oxidation of a single layer of black phosphorous using ab initio density functional theory calculation. We search for the equilibrium structures of phosphorene oxides, PO$_x$ with various oxygen concentrations $x$…
This work investigates the electronic properties of twisted bilayer graphene (TBG) through computational calculations, with the aim of understanding the emergence of flat bands and conditions favorable for superconductivity close to the…
The tight-binding model of bilayer graphene is used to find the gap between the conduction and valence bands, as a function of both the gate voltage and as the doping by donors or acceptors. The total Hartree energy is minimized and the…
Heterostructures formed between two different van der Waals materials enable interactions and functionalities absent in each component. In this work we show that vicinity to an atomically thin WSe$_2$ sheet dramatically impacts the energies…
Twisted graphene bilayers show a complex electronic structure, further modified by interaction effects. The main features can be obtained from effective models, which make use a few phenomenological parameters. We analyze the influence of…
We investigate the bandwidth compression due to out of plane pressure of the moire flatbands near charge neutrality in twisted bilayer graphene for a continuous range of small rotation angles of up to $\sim2.5^{\circ}$. The flatband…
We consider magnetic breakdown in twisted bilayer graphene where electrons may hop between semiclassical $k$-space trajectories in different layers. These trajectories within a doubled Brillouin zone constitute a network in which an…
We investigate the effect of small spatiotemporal modulations in subwavelength-dimensioned phononic crystals with large band gaps, on the frequency spectrum for elastic waves polarized in the plane of periodicity. When the radius of…
We study the influence of strong spin-orbit interaction on the formation of flat bands in relaxed twisted bilayer WSe$_2$. Flat bands, well separated in energy, emerge at the band edges for twist angles ($\theta$) near 0$^{\circ}$ and…
We present a theoretical study of the local optical conductivity, plasmon spectra, and thermoelectric properties of twisted bilayer graphene (TBG) at different filling factors and twist angles $\theta$. Our calculations are based on the…
Contrary to the conventional empirical law, band gap of dilute nitride semiconductors decreases with nitrogen concentration. In spite of a number of investigations, origin of this "large band gap bowing", is still under debate. In order to…
Using a first principles density functional electronic structure method, we study the energy gaps and magnetism in bilayer graphene nanoribbons as a function of the ribbon width and the strength of an external electric field between the…
We study how the electronic structure of the bilayer graphene (BLG) is changed by electric field and strain from {\it ab initio} density-functional calculations using the LMTO and the LAPW methods. Both hexagonal and Bernal stacked…
First-principles calculations using the plane-wave pseudopotential method within the generalized gradient approximation method were performed to study the pressure dependence of the structural, elastic, electronic and optical properties for…
Topological flat bands formed in two-dimensional lattice systems offer unique opportunity to study the fractional phases of matter in the absence of an external magnetic field. Celebrated examples include fractional quantum anomalous Hall…
Present work provides extensive DFT study of TlReO4 using pseudopotential approach for understanding the structural and vibrational properties and full-potential linearized augmented plane wave method for electronic band structure and…
We report that two rotated layers of blue phosphorene behave as a direct band gap semiconductor. The optical spectrum shows absorption peaks in the visible region of the spectrum and in addition the energy of these peaks can be tuned with…