Related papers: Structural band-gap tuning in g-C$_3$N$_4$
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…
Flat bands - single-particle energy bands - in tight-binding networks have attracted attention due to the presence of macroscopic degeneracies and their extreme sensitivity to perturbations. This makes them natural candidates for emerging…
In condensed matter physics, materials with kagome lattice display a range of exotic quantum states, including charge density wave (CDW), superconductivity and magnetism. Recently, the intermetallic kagome metal ScV6Sn6 was discovered to…
The n-type tensile-strained Ge can be used as high-efficient light-emitting materials. To reveal the influence of n-type doping on the electronic structure of Ge, we have computed the electronic structure of P, As and Sb doped Ge using…
Recent experiments show that a substantial energy gap in graphene can be induced via patterned hydrogenation on an iridium substrate. Here, we show that the energy gap is roughly proportional to $\sqrt{N_{H}}/N_{C}$ when disorder is…
Detailed understanding of the structural and photophysical properties of polymeric carbon nitride (PCN) materials is of critical importance to derive future material optimization strategies towards more desirable optical properties and more…
The linear properties of the angular gap in a one dimensional photonic band gap structure containing single negative material layers are investigated. This gap forms at oblique incidence due to total internal reflection into air when the…
A new set of lattice-models based on the hexagonal $\sqrt{N}\times\sqrt{N}$ super-cells of the well-known honeycomb lattice with single-hole defect (HL-D-1/2N) are proposed to realize the nontrivial isolated flat-bands. Through performing…
Bandgaps in layered materials are critical for enabling functionalities such as tunable photodetection, efficient energy conversion, and nonlinear optical responses, which are essential for next-generation photonic and quantum devices. Gap…
There are a large number of atomically thin graphitic films with similar structure to graphene. These films have a spread of bandgaps relating to their ionicity, and also to the substrate on which they are grown. Such films could have a…
We study the interaction of a Bose-Einstein condensate, which is confined in an optical lattice, with a largely detuned light field propagating through the condensate. If the condensate is in its ground state it acts as a periodic…
Layer-dependent electronic and structural properties of emerging graphitic carbon boron compound C3B are investigated using both density functional theory and the GW approximation. We discover that, in contrast to a moderate quasiparticle…
The integration of photonic and phononic bandgaps within a single scalable architecture promises transformative advances in optomechanical and acousto-optic devices. Here, we design and simulate a two-dimensional hexagonal lattice in…
In our previous study, we have predicted the novel two-dimensional honeycomb monolayers of pnictogen. In particular, the structure and properties of the honeycomb monolayer of nitrogen, which we call nitrogene, are very unusual. In this…
Ordinary band structure calculations of quantum materials often incorrectly predicted metallic, instead of insulating electronic structure, motivating Mott-Hubbard strong electron correlation as a gapping mechanism. More recently, allowing…
Here, we design a novel class of Janus structures PbXY(X,Y = F, Cl, Br, I) and propose it for the solar mediated photocatalytic water splitting hydrogen production as well as for the photovoltaic solarcell applications. Charge analysis…
The ternary nitride CaZn2N2, composed only of earth-abundant elements, is a novel semiconductor with a band gap of 1.8 eV. First-principles calculations predict that continuous Mg substitution at the Zn site will change the optical band gap…
We have studied the electronic and magnetic properties of graphene and their modification due to the adsorption of water and other gas molecules. Water and gas molecules adsorbed on nanoscale graphene were found to play the role of defects…
We report a detailed theoretical study of the structural, vibrational, and optical properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave…
Penta-Graphene (PG) was theoretically proposed as a new carbon allotrope with a 2D structure. PG has revealed interesting gas sensing properties. Here, the structural and electronic properties of defective PG lattices interacting with an…