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Linear scaling methods provide total energy, but no energy levels and canonical wavefuctions. From the density matrix computed through the density matrix purification methods, we propose an order-N (O(N)) method for calculating both the…
We explore the electric-field effect of carbon nanotubes (NTs) in electrolytes. Due to the large gate capacitance, Fermi energy shifts of order +/- 1 V can be induced, enabling to tune NTs from p to n-type. Consequently, large resistance…
We describe a semi-empirical atomic basis Extended H\"uckel Theoretical (EHT) technique that can be used to calculate bulk bandstructure, surface density of states, electronic transmission and interfacial chemistry of various materials…
Atom-like defects in two-dimensional (2D) hexagonal boron nitride (hBN) have recently emerged as a promising platform for quantum information science. Here we investigate single-photon emissions from atomic defects in boron nitride…
Organic dopants are frequently used to surface-dope inorganic semiconductors. The resulted hybrid inorganic-organic materials have a crucial role in advanced functional materials and semiconductor devices. In this article, we study charge…
A 1 $\mu$m long, field emitting, (5,5) single-walled, carbon nanotube (SWCNT) closed with a fullerene cap, and a similar open nanotube with hydrogen-atom termination, have been simulated using the MNDO (Modified Neglect of Diatomic Overlap)…
Absorption of hydrogen molecules on Nickel and Rhodium doped hexagonal boron nitride(BN) sheet is investigated by using the first principle method. The most stable site for the Ni atom was the on top side of nitrogen atom, while Rh atoms…
We combine the ideas of scaling theory and universal conductance fluctuations with density-functional theory to analyze the conductance properties of doped silicon nanowires. Specifically, we study the cross-over from ballistic to diffusive…
In recent experiments, unprecedentedly large values for the conductivity of electrolytes through carbon nanotubes (CNTs) have been measured, possibly owing to flow slip and a high pore surface charge density whose origin is still unknown.…
It is important to understand the electronic interaction between single-walled carbon nanotubes (SWNTs) and graphene in order to use them efficiently in multifunctional hybrid devices. Here we deposited SWNT bundles on graphene-covered…
Metallocenes can be encapsulated inside the carbon nanotubes. The structural, energetic and electronic properties of organometallic MCp2@SWCNT are obtained from DFT method. We verify that such encapsulation is noncovalent functionalization,…
Recent work on atomic-precision dopant incorporation technologies has led to the creation of both boron and aluminum $\delta$-doped layers in silicon with densities above the solid solubility limit. We use density functional theory to…
Donors in silicon, conceptually described as hydrogen atom analogues in a semiconductor environment, have become a key ingredient of many "More-than-Moore" proposals such as quantum information processing [1-5] and single-dopant electronics…
Folded regions are commonly encountered in a number of hexagonal boron nitride (h-BN) based bulk and nanostructured materials. Two types of structural modifications occur in folded h-BN layers: local curvature at the folded edges and…
The article reviews recent progress in the theoretical understanding of near-field surface electromagnetic phenomena in pristine and atomically doped carbon nanotubes. The phenomena involving strong coupling effects are outlined. They are…
We report on spectroscopy of a single dopant atom in silicon by resonant tunneling between source and drain of a gated nanowire etched from silicon on insulator. The electronic states of this dopant isolated in the channel appear as…
Due to their characteristic geometry, TiO$_2$ nanotubes (TNTs), suitably doped by metal-substitution to enhance their photocatalytic properties, have a high potential for applications such as clean fuel production. In this context, we…
Biological systems are known to be highly transparent to 700-1100nm near-infrared (NIR) light. It is shown here that the strong optical absorbance of single-walled carbon nanotubes (SWNTs) in this special spectral window, an intrinsic…
The charge transport properties of individual, metallic nitrogen doped, single-walled carbon nanotubes are investigated. It is demonstrated that n-type conduction can be achieved by nitrogen doping. Evidence was obtained by appealing to…
The insulator to metal phase transition in NiO is studied within the framework of reduced density matrix functional theory and density functional theory. We find that the spectral density obtained using reduced density matrix functional…