Band alignment effects of anatase and rutile nanocrystals in TiO2 powders lead to electron–hole separation, increasing the photocatalytic efficiency these powders. While size types possible alignments have been extensively studied, effect interface geometries bonded nanocrystal structures on is poorly understood. To allow conclusive studies a vast variety systems different orientations, we deve...

DFTB is a recent general purpose implementation of density-functional based tight binding. One of the early motivators to develop this code was to investigate lanthanide impurities in nitride semiconductors, leading to a series of successful studies into structure and electrical properties of these systems. Here we describe our general framework to treat the physical effects needed for these pr...

: In this paper, electronic properties of BC2N nanoribbons with zigzag edges are studied theoretically using a tight binding model and the first-principles calculations based on the density functional theories. The zigzag BC2N nanoribbons have the flat bands when the atoms are arranged as B-C-N-C along the zigzag lines. In this arrangement, the effect of charge transfer is averaged since B and ...

With nonequilibrium Green's function approach combined with density functional theory, we perform an ab initio calculation to investigate transport properties of graphene nanoribbon (GNR) junctions self-consistently. Tight-binding approximation is applied to model the zigzag (ZGNR) electrodes, and its validity is confirmed in comparison to the GAUSSIAN03 periodic boundary condition calculation ...

The aim of this study was to investigate the crystallization behavior nano-wire SiO2-Li2O glass ceramic during slow cooling process by using density functional theory (DFT). For purpose, extended tight-binding with self-consistent charge (SCC-DFTB) used geometric optimization and molecular dynamics (MD) for model system. structural development analysed radial distribution function (RDF) at dete...

We study electronic quantum transport in graphene nanoribbon (GNR) networks on mesoscopic length scales. focus zigzag GNRs and investigate the conductance properties of statistical networks. To this end we use a density-functional-based tight-binding model to determine structure theory calculate properties. then introduce new efficient network decimation algorithm that reduces complexity generi...

Previous efforts to understand solute–vacancy binding in aluminum alloys have been hampered by a scarcity of reliable, quantitative experimental measurements. Here, we report a large database of solute–vacancy binding energies determined from first-principles density functional calculations. The calculated binding energies agree well with accurate measurements where available, and provide an ac...

We develop a quantum mechanical theory to describe the optical response of semiconductor nanostructures with particular emphasis on higher-order harmonic Generation. Based tight-binding approach we take all two-particle correlations into account thus describing creation, evolution and annihilation electron holes. In limiting case bulk materials, obtain same precision as that achieved by solving...