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Disorder effects on the density of states and electronic conduction in metallic carbon nanotubes are analyzed by a tight binding model with Gaussian bond disorder. Metallic armchair and zigzag nanotubes are considered. We obtain a…
We combine ab initio, tight-binding methods and analytical theory to study piezoelectric effect of boron nitride nanotubes. We find that piezoelectricity of a heteropolar nanotube depends on its chirality and diameter and can be understood…
We theoretically study the electronic structure and spin properties of one-dimensional nanostructures of the prototypical bulk topological insulator Bi$_2$Se$_3$. Realistic models of experimentally observed Bi$_2$Se$_3$ nanowires and…
Bandstructure effects in the electronic transport of strongly quantized silicon nanowire field-effect-transistors (FET) in various transport orientations are examined. A 10-band sp3d5s* semi-empirical atomistic tight-binding model coupled…
Employing density functional theory based calculations, we investigate structural, vibrational and strain-dependent electronic properties of an ultra-thin CdTe crystal structure that can be de- rived from its bulk counterpart. It is found…
The authors apply first-principles calculations to investigate the interplay between structural, electronic, and magnetic properties of nanostructures composed of narrow nanotubes filled with metallic nanowires. The focus is on the…
Semiconducting single-walled carbon nanotubes show extraordinary electronic and optical properties, such as high charge carrier mobilities and diameter-dependent near-infrared photoluminescence. The introduction of sp3 defects in the carbon…
We theoretically study the interplay between electrical and mechanical properties of suspended, doubly clamped carbon nanotubes in which charging effects dominate. In this geometry, the capacitance between the nanotube and the gate(s)…
Capillary and van der Waals forces cause nanotubes to deform or even collapse under metal contacts. Using ab-initio bandstructure calculations, we find that these deformations reduce the bandgap by as much as 30\%, while fully collapsed…
The newly synthesized ultrathin carbon nanothreads have drawn great attention from the carbon community. Here, based on first-principles calculations, we investigate the electronic properties of carbon nanothreads under the influence of two…
Electronic structure properties of nanowires (NW) with diameters of 1.5 nm and 3 nm based on semimetallic $\alpha$-Sn are investigated by employing density functional theory and perturbative $GW$ methods. We explore the dependence of…
Semiconducting single-walled carbon nanotubes are studied in the diffusive transport regime. The peak mobility is found to scale with the square of the nanotube diameter and inversely with temperature. The maximum conductance, corrected for…
We performed an extensive first-principles study of nanowires in various pentagonal structures by using pseudopotential plane wave method within the density functional theory. Our results show that nanowires of different types of elements,…
The formation energies of nanostructures play an important role in determining their properties, including the catalytic activity. For the case of 15 different rutile and 8 different perovskite metal oxides, we find that the density…
We present a comparative study of the energetic, structural and elastic properties of carbon and composite single-wall nanotubes, including BN, BC3 and BC2N nanotubes, using a non-orthogonal tight-binding formalism. Our calculations predict…
Computer simulations suggest that ultrathin metal wires should develop exotic, non-crystalline stable atomic structures, once their diameter decreases below a critical size of the order of a few atomic spacings. The new structures, whose…
The electronic density of states of atomically resolved single-walled carbon nanotubes have been investigated using scanning tunneling microscopy. Peaks in the density of states due to the one-dimensional nanotube band structure have been…
Structural and mechanical properties of amorphous and nanocomposite carbon are investigated using tight-binding molecular dynamics and Monte Carlo simulations. In the case of amorphous carbon, we show that the variation of sp^3 fraction as…
The electronic behavior of polymerized fullerite structures, ranging from one-dimensional to three-dimensional polymers, was studied using density functional theory. The bandgap across these structures decreases with the rise of sp3-carbon…
Due to the wide range of possible applications, atomically thin two-dimensional heterostructures have attracted much attention. In this work, using first-principles calculations, we investigated the structural and electronic properties of…