Adsorption of NO2 molecule on pristine and N-doped TiO2 anatase nanoparticles have been studied using the density functional theory (DFT) technique. The structural properties (such as bond lengths and bond angles) and the electronic properties (such as density of states, band structures and atomic partial charges) have been computed for considered nanoparticles. The result...

The electronic structures of the skutterudite-type phosphides CoP3 and NiP3 have been investigated by means of first-principles linear muffin-tin orbital–atomic sphere approximation band-structure calculations. The presence of P4 rings in the skutterudite structure is of great importance in determining the nature of the electronic bands around the Fermi level, composed mainly of p-type molecula...

A qualitative description of the electronic structure of single-wall carbon nanotubes from a chemical perspective is presented using real-space orbital representations and traditional concepts of aromaticity, orbital symmetry and frontier orbitals. This unusual view of carbon nanotubes allows us to merge the solid-state physics description of band structures with the molecular orbitals framewor...

We have probed the local thermoelectric power of semiconductor nanostructures with the use of ultrahigh-vacuum scanning thermoelectric microscopy. When applied to a p-n junction, this method reveals that the thermoelectric power changes its sign abruptly within 2 nanometers across the junction. Because thermoelectric power correlates with electronic structure, we can profile with nanometer spat...

Quaternary systems illustrated by (Ga,In)(As,Sb) manifest a huge configurational space, offering in principle the possibility of designing structures that are lattice matched to a given substrate and have given electronic properties (e.g., band gap) at more than one composition. Such specific configurations were however, hitherto, unidentified. We show here that using a genetic-algorithm search...

On-surface covalent self-assembly of organic molecules is a very promising bottom-up approach for producing atomically controlled nanostructures. Due to their highly tuneable properties, these structures may be used as building blocks in electronic carbon-based molecular devices. Following this idea, here we report on the electronic structure of an ordered array of poly(para-phenylene) nanowire...

Impurity-based p-type doping in wide-band-gap semiconductors is inefficient at room temperature for applications such as lasers because the positive-charge carriers (holes) have a large thermal activation energy. We demonstrate high-efficiency p-type doping by ionizing acceptor dopants using the built-in electronic polarization in bulk uniaxial semiconductor crystals. Because the mobile hole ga...

1 Abstract Exact and general results on the electronic states in one dimensional crystals bounded at τ and τ + L-where L = Na, N is a positive integer and a is the potential period-are presented. Corresponding to each energy band of the Bloch wave, there are N − 1 states in the finite crystal and their energies are dependent on the crystal length L but not on the crystal boundary τ and map the ...

In order to increase our fundamental knowledge about high-voltage cable insulation materials, realistic polyethylene (PE) structures, generated with a novel molecular modeling strategy, have been analyzed using first principle electronic structure simulations. The PE structures were constructed by first generating atomistic PE configurations with an off-lattice Monte Carlo method and then equil...

The type III band alignment of HgTe/CdTe superlattices leads to the interesting possibility of achieving very long wavelength infrared (VLWIR) (15 μm and longer) cutoff wavelengths with either normal (HgTe layer thickness less than about 70 Å for CdTe layer thickness of 50 Å) or inverted (HgTe thickness greater than about 70 Å) band structures. The inverted band structure superlattices promise ...