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A theoretical study of the electronic properties of nanodisks and nanocones is presented within the framework of a tight-binding scheme. The electronic densities of states and absorption coefficients are calculated for such structures with different sizes and topologies. A discrete position approximation is used to describe the electronic states taking into account the effect of the overlap integral to first order. For small finite systems, both total and local densities of states depend sensitively on the number of atoms and characteristic geometry of the structures. Results for the local densities of charge reveal a finite charge distribution around some atoms at the apices and borders of the cone structures. For structures with more than 5000 atoms, the contribution to the total density of states near the Fermi level essentially comes from states localized at the edges. For other energies the average density of states exhibits similar features to the case of a graphene lattice. Results for the absorption spectra of nanocones show a peculiar dependence on the photon polarization in the infrared range for all investigated structures.
The phonon properties, electronic structures and optical properties of novel carbon allotropes, such as monolayer penta-graphene (PG), double-layer PG and T12-carbon, were explored by means of first-principles calculations. Results of phonon calculat
A systematic review is made for the AA-, AB- and ABC-stacked graphites. The generalized tight-binding model, accompanied with the effective-mass approximation and the Kubo formula, is developed to investigate electronic and optical properties in the
A theory of the electronic structure and excitonic absorption spectra of PbS and PbSe nanowires and nanorods in the framework of a four-band effective mass model is presented. Calculations conducted for PbSe show that dielectric contrast dramatically
The electronic and optical response of Bernal stacked bilayer graphene with geometry modulation and gate voltage are studied. The broken symmetry in sublattices, one dimensional periodicity perpendicular to the domain wall and out-of-plane axis intro
Optical and electronic properties of two dimensional few layers graphitic silicon carbide (GSiC), in particular monolayer and bilayer, are investigated by density functional theory and found different from that of graphene and silicene. Monolayer GSi