Related papers: First principles study of structural stability and…
Density functional methods have been used to calculate the electronic properties of aligned smalldiameter single-walled carbon nanotubes under hydrostatic pressures. Abrupt pressure induced semiconductor-metal and metal-semiconductor…
This paper presents two first-principles calculations on the lattice- and electronic- structures of a small-diameter infinite and truncated ZnO nanowire. The two calculations show excellent agreement with each other. For the small diameter…
We compute exciton binding energies and fine-structure splittings in CdSe nanoplatelets with two zincblende geometries and one wurtzite geometry, finding that the wurtzite structure exhibits the largest bright-bright splitting due to its…
Electrical properties of multilayer arrays of germanium nanoclusters grown on the silicon (001) surface at low temperature have been studied. A correlation between the quantum dot (QD) density estimated from STM and the charge accumulated…
Herein, we demonstrate that first-principles calculations can be used for mapping electronic properties of two-dimensional (2d) materials with respect to non-uniform strain. By investigating four representative single-layer 2d compounds…
Motivated by recent experiments on Al nanoparticles, we have studied the effects of fixed electron number and small size in nanoscale superconductors, by applying the canonical BCS theory for the attractive Hubbard model in two and three…
In this work we report new silicon and germanium tubular nanostructures with no corresponding stable carbon analogues. The electronic and mechanical properties of these new tubes were investigated through ab initio methods. Our results show…
A molecular solid C$_{50}$Cl$_{10}$ with possible crystalline structures, including the hexagonal-close-packed (hcp) phase, the face-centered cubic (fcc) phase, and a hexagonal monolayer, is predicted in terms of first-principles…
Crystal structure prediction with theoretical methods is particularly challenging when unit cells with many atoms need to be considered. Here we employ a symmetry-driven structure search (SYDSS) method and combine it with density functional…
This work presents a cost-effective alternative technology for the formation of nanostructured semiconductor materials for tunable light emitting devices. CdS and ZnS semiconducting colloid nanoparticles coated with organic shell,…
A number of diverse bulk properties of the zincblende and wurtzite III-V nitrides AlN, GaN, and InN, are predicted from first principles within density functional theory using the plane-wave ultrasoft pseudopotential method, within both the…
The structural optimization and energetics studies of SiC graphitic-like structures have been investigated theoretically in the context of formations of stable graphitic-like layer structures, single- and multi-walled nanotubes using the…
Electronic structure and band characteristics for zinc monochalcogenides with zinc-blende- and wurtzite-type structures are studied by first-principles density-functional-theory calculations with different approximations. It is shown that…
We examine nanoparticles (NPs) forming polyhedral sections of the ideal cubic lattice, simple (sc), body centered (bcc), and face centered (fcc) cubic, which are confined by facets characterized by densest and second densest {h k l}…
The geometrical, electronic, and magnetic properties of twisted zigzag-edged graphene nanoribbons (ZGNRs) and novel graphene M\"obius strips (GMS) are systematically investigated using first-principles density functional calculations. The…
We present a computational study of assembling carbon clusters and nanophases in space from carbon aggregations. Geometry optimizations and Density-functional-based tight-binding (SCC-DFTB) dynamics methods are employed to predict carbon…
Understanding the covalent clathrate formation is a crucial point for the design of new superhard materials with intrinsic coupling of superhardness and metallic conductivity. Silicon clathrates have the archetype structures that can serve…
Metal sulfides are emerging as an important class of materials for photocatalytic applications, because of their high photo responsive nature in the wide visible light range. CdS in this class of materials, have a direct band gap of 2.4 eV,…
The increasing interest of nanowhiskers for technological applications has led to the observation of the zinc-blend/wurtzite polytypism. Polytypic nanowhiskers could also play, by their characteristics, an important role on the design of…
Metal-nanoclusters (NC), deposited by magnetron-based nanocluster source coupled with quadrupole mass filter (QMF) assembly having independent control over its size and density, are used in fabricating NC-based non-volatile memory (NVM)…