相关论文: Band gap modulation in polythiophene and polypyrro…
In this paper, we propose an extended plane wave framework to make the electronic structure calculations of the twisted bilayer 2D material systems practically feasible. Based on the foundation in [Y. Zhou, H. Chen, A. Zhou, J. Comput.…
Recent studies indicated the interesting metal-to-semiconductor transition when layered bulk GeP3 and SnP3 are restricted to the monolayer or bilayer, and SnP3 monolayer has been predicted to possess high carrier mobility and promising…
For the unconventional superconducting phases in moire materials, a critical question is the role played by electronic interactions in the formation of Cooper pairs. In twisted bilayer graphene (tBLG), the strength of electronic…
Twisting bilayers of two-dimensional topological insulators has the potential to create unique quantum states of matter. Here, we successfully synthesized a twisted bilayer of germanene on Ge2Pt(101) with a 21.8$^o$ degrees twist angle,…
Bilayer graphene (BLG) with a tunable bandgap appears interesting as an alternative to graphene for practical applications, thus its transport properties are being actively pursued. Using density functional theory and perturbation analysis,…
We investigate the electronic and optical properties of monolayer and stacking dependent bilayer blue phosphorus in the framework of density functional theory (DFT) and tight-binding approximations. We extract the hopping parameters of TB…
The substitution of bismuth by samarium in BiFeO3 is known to induce a structural phase transition from the polar phase to a non-polar phase, with a possible antiferroelectric intermediate structure. In this paper, we investigate the impact…
This paper comparatively investigates the structural and electronic properties of hybrid perovskites MAPbBr$_x$I$_{1-x}$ and SbH$_4$PbBr$_x$I$_{1-x}$ by means of DFT-based calculations. The main aim is to check if the increase in band gap…
Moir\'e superlattices created by the twisted stacking of two-dimensional crystalline monolayers can host electronic bands with flat energy dispersion in which interaction among electrons is strongly enhanced. These superlattices can also…
With the two-band continuum model, we study the broken inversion and time-reversal symmetry state of electrons with finite-range repulsive interactions in bilayer graphene. With the analytical solution to the mean-field Hamiltonian, we…
Based on first-principles calculations we showed that superlattices of periodically repeated junctions of hydrogen saturated silicon nanowire segments having different lengths and diameters form multiple quantum well structures. The band…
The HOMO-LUMO gaps of the bilayer fullerene onions were investigated. For this purpose, the HOMO and LUMO energies were calculated for the isolated fullerenes using the parametrization of the tight binding method with the Harrison-Goodwin…
The shortcomings of mono-component systems, e.g., the gapless nature of graphene, the lack of air-stability in phosphorene, etc. have drawn great attention toward stacked materials expected to show interesting electronic and optical…
Time-dependent measurements of both power conversion efficiency and ultraviolet-visible absorption spectroscopy have been observed for solar cell blends containing the polymer poly(3-hexylthiophene-2,5-diyl) (P3HT) with two different…
Bilayer graphene has drawn significant attention due to the opening of a band gap in its low energy electronic spectrum, which offers a promising route to electronic applications. The gap can be either tunable through an external electric…
The effects of ferroic distortion and biaxial strain on the band gap and band edges of SrTiO$_{3}$ (STO) are calculated using density functional theory and many-body perturbation theory. Anisotropic strains are shown to reduce the gap by…
Photonic analogs of the moir\'e superlattices mediated by interlayer electromagnetic coupling are expected to give rise to rich phenomena such as nontrivial flatband topology. Here, we propose and demonstrate a scheme to tune the flatbands…
The emergence of flat bands in twisted bilayer graphene leads to an enhancement of interaction effects, and thus to insulating and superconducting phases at low temperatures, even though the exact mechanism is still widely debated. The…
In this work, the structural, electrical, and optical properties of bilayer SiX (X= N, P, As, and Sb) are studied using density functional theory (DFT). Five different stacking orders are considered for every compound and their structural…
Herein, we performed first principle calculation and classical molecular dynamics simulation to study structural optimization, band structure, and mechanical properties of differently stacked multilayer silicene. Several local energy minima…