Related papers: DFT modelling of stacking faults in hexagonal and …
We present transport measurements on quantum dots of sizes 45, 60 and 80 nm etched with an Ar/O2-plasma into a single graphene sheet, allowing a size comparison avoiding effects from different graphene flakes. The transport gaps and…
We study a weakly disordered 2D electron gas with two bands and a spectral node within the weak-localization approach and compare its results with those of Gaussian fluctuations around the self-consistent Born approximation. The appearance…
Van de Waals heterostructures (VDWH) is an emerging strategy to engineer the electronic properties of two-dimensional (2D) material systems. Motivated by the recent discovery of MoSi$_2$N$_4$ - a synthetic septuple-layered 2D semiconductor…
Density functional theory (DFT) calculations of defect levels in semiconductors based on approximate functionals are subject to considerable uncertainties, in particular due to inaccurate band gap energies. Testing previous correction…
The recent progress in formation of two-dimensional (2D) GaN by a migration-enhanced encapsulated technique opens up new possibilities for group III-V 2D semiconductors with a band gap within the visible energy spectrum. Using…
We present atomistic calculations on structural and electronic properties of twisted double bilayer graphene (TDBG) consisting of two sets of rotationally misaligned Bernal-stacked bilayer graphene. Obtained equilibrium atomic structures…
Formation of twin boundaries during the growth of semiconductor nanowires is very common. However, the effects of such planar defects on the electronic and optical properties of nanowires are not very well understood. Here, we use a…
Graphene sheets with regular perforations, dubbed as antidot lattices, have theoretically been predicted to have a number of interesting properties. Their recent experimental realization with lattice constants below 100 nanometers stresses…
In this work, the electrical properties of bilayer Antimonene with different stacking orders are studied. Density functional theory with van der Waals (vdW) correction is used to investigate the electrical performances. Two configurations…
We study the electronic band-structure and transport properties of a CuO2-plane within the three-band Hubbard model. The Dynamical Mean-Field Theory (DMFT) is used to solve the many particle problem. The calculations show that the optical…
We investigate the nature of excitons bound to I1 basal-plane stacking faults [(I1;X)] in GaN nanowire ensembles by continuous-wave and time-resolved photoluminescence spectroscopy. Based on the linear increase of the radiative lifetime of…
Defect engineering is promising to tailor the physical properties of two-dimensional (2D) semiconductors for function-oriented electronics and optoelectronics. Compared with the extensively studied 2D binary materials, the origin of defects…
We numerically compute the density of states (DOS) of interacting disordered zigzag graphene nanoribbon (ZGNR) having midgap states showing $e/2$ fractional edge charges. The computed Hartree-Fock DOS is linear at the critical disorder…
Wurtzite-ZnO is a wide-bandgap polar material with a ferroelectric-switching barrier that is too high to utilize, but the barrier can be reduced and switching observed in substituted materials such as Zn0.5Mg0.5O. Here, we seek to…
Geometrically frustrated magnetic semiconductor $\textrm{CuMnO}_{2}$ has potential applications as photo-catalyst, in photochemical cells and multi-ferroic devices. Electronic band structure in the antiferromagnetic and ferromagnetic phases…
We analyse linear stability of interfacial waves in an idealised model of an aluminium reduction cell consisting of two stably stratified liquid layers which carry a vertical electric current in a collinear external magnetic field. If the…
Stacking polymorphism is a common characteristic of van der Waals layered materials and can substantially modify their physical properties. Here, based on first-principles calculations combined with electron and phonon transport theories,…
First principle calculations were performed to study the ground state electronic properties of Barium titanate within the density functional theory (DFT). In our DFT computations, we used Vosko-Wilk-Nusair correlation energy functional and…
The electronic properties of hydrogenated graphenes are investigated with the first-principles calculations. Geometric structures, energy bands, charge distributions, and density of states (DOS) strongly depend on the different…
The influence of intrinsic defects of 1T-TaS2 on charge density waves (CDW) is studied using scanning tunneling microscopy and spectroscopy (STM, STS), angle-resolved photoelectron spectroscopy (ARPES), and density functional theory (DFT).…