Related papers: A first principles study on organic molecules enca…
Albeit difficult to access experimentally, the density of states (DOS) is a key parameter in solid state systems which governs several important phenomena including transport, magnetism, thermal, and thermoelectric properties. We study DOS…
One-dimensional nanostructures such as nanowires and nanotubes are stimulating tremendous interest due to their structural, electronic and magnetic properties. In this study, the first principle calculation was performed to investigate on…
Organic semiconductors (OSCs) are widely explored for flexible optoelectronic technologies, with performance governed not only by molecular design, but also by solid-state packing, which can give rise to polymorphism.…
Electrostatic screening between carbon nanotubes (CNTs) in a small CNT bundle leads to a switching behavior induced by electric field perpendicular to the bundle axis. Using a first-principles method, we investigate the electronic…
Single- and multi-walled molybdenum disulfide (MoS$_2$) nanotubes have been coaxially grown on small diameter boron nitride nanotubes (BNNTs) which were synthesized from heteronanotubes by removing single-walled carbon nanotubes (SWCNTs),…
We investigate theoretically the electronic structure of graphene and boron nitride (BN) lateral heterostructures, which were fabricated in recent experiments. The first-principles density functional calculation demonstrates that a huge…
X-ray absorption near-edge spectroscopy (XANES), photoluminescence, cathodoluminescence and Raman spectroscopy have been used to investigate the chemical states of nitrogen dopants in ZnO nanowires. It is found that nitrogen exists in…
Nanoscale biosystems are widely used in numerous medical applications. The approaches for structure and function of the nanomachines that are available in the cell (natural nanomachines) are discussed. Molecular simulation studies have been…
We present the concept and experimental realization of polarization-induced bulk electron doping in III-V nitride semiconductors. By exploiting the large polarization charges in the III-V nitrides, we are able to create wide slabs of high…
Density functional theory and molecular dynamics simulations have been used to optimize the structure of nanowires of SiO2. The starting structures were based on b-cristobalite, orthotridymite, b-tridymite, and rutile crystals. The analysis…
Due to the potential applications in biomedical engineering, it becomes more and more important to understand the process of engulfment and internalization of nanoparticles (NPs) by cell membranes. Despite the fact that the interaction…
In this work we have employed density-functional theory with hybrid functionals to investigate the atomic and electronic structure of bare and hydrogenated Mn doped ZnO nanowires with small diameter. We determine changes in magnetic and…
We investigate by means of DFT/GGA+U calculations the electronic and structural properties of magnetic nanotubes composed of an iron oxide monolayer and (n,0) Boron Nitride (BN) nanotubes, with n ranging from 6 up to 14. The formation…
We consider electron states in n-p double quantum dots defined in a semiconducting carbon nanotube (CNT) by an external potential. We describe formation of extended single-electron orbitals originating from the conduction and valence bands…
Nitrogen doped carbon nanotubes have been synthesized using pyrolysis and characterized by Scanning Tunneling Spectroscopy and transmission electron microscopy. The doped nanotubes are all metallic and exhibit strong electron donor states…
We have synthesized boron nitride nanotubes (BNNTs) in an arc in presence of boron and nitrogen species only, without transition metals. We find that BNNTs are often attached to pure boron nanoparticles, suggesting that root-growth is a…
We propose a previously unexplored way to form Nb nanowires from NbCl$_3$ molecules inside carbon nanotubes (CNTs). We have studied this reaction by ab initio density functional calculations and found it to be catalytically promoted in…
The effects of water wetting conditions on the transport properties of molecular nano-junctions are investigated theoretically by using a combination of classical molecular dynamics and first principles electronic transport calculations.…
Inducing an inversion layer in organic semiconductors is a highly nontrivial, but critical, achievement for producing organic field-effect transistor (OFET) devices, which rely on the generation of inversion, accumulation, and depletion…
The exploring and understanding the electronic properties of molecules connected to metallic leads is a vital part of nanoscience if molecule is to have a future. This thesis documents a study for various families of organic and…