Related papers: A first principles study on organic molecules enca…
Density-functional calculations are used to clarify the role of an ultrathin LiF layer on Al electrodes used in molecular electronics. The LiF layer creates a sharp density of states (DOS), as in a scanning-tunneling microscope (STM) tip.…
We have theoretically investigated the thermoelectric properties of impurity-doped one-dimensional semiconductors, focusing on nitrogen-substituted (N-substituted) carbon nanotubes (CNTs), using the Kubo formula combined with a…
The chemical ordering, electrical, optical, and magnetic properties of $Na_{0.5}Bi_{0.5}TiO_{3}$ (NBT) and 25$\%$ dysprosium doped NBT (DyNBT) were investigated in the framework of first-principles calculations using the full potential…
We present a theoretical study of spin-dependent transport through molecular wires bridging ferromagnetic metal nanocontacts. We extend to magnetic systems a recently proposed model that provides a em quantitative explanation of the…
We present a systematic study of quasi-one-dimensional density of states (DOS) in electron accumulation layers near a Si-SiO2 interface. In the experiments we have employed two conceptually different objects to probe DOS, namely, a…
The attachment of semiconducting nanoparticles to carbon nanotubes is one of the most challenging subjects in nanotechnology. Successful high coverage attachment and control over the charge transfer mechanism and photo-current generation…
Spin defects in semiconductors are widely investigated for various applications in quantum sensing. Conventional host materials such as diamond and hexagonal boron nitride (hBN) provide bulk or low-dimensional platforms for optically…
The understanding of depletion layers is of major importance to control the optical and electronic properties of metal oxide (MO) nanocrystals (NCs). Here, we show that depletion layer engineering is the main mechanism of photodoping of MO…
We report electrical transport measurements through a semiconducting single-walled carbon nanotube (SWNT) with three additional top-gates. At low temperatures the system acts as a double quantum dot with large inter-dot tunnel coupling…
We show that carbon-doped hexagonal boron nitride (h-BN) has extraordinary properties with many possible applications. We demonstrate that the substitution-induced impurity states, associated with carbon atoms, and their interactions…
We present results for the optical absorption spectra of small-diameter single-wall carbon and boron nitride nanotubes obtained by {\it ab initio} calculations in the framework of time-dependent density functional theory. We compare the…
In this work, electronic structure of several doped TiO$_2$ anatase systems is computed using DFT+$U$. Effective masses of charge carriers are also computed to quantify how the dopant atoms perturb the bands of the host anatase material.…
Tin monosulfide (SnS) is a naturally p-type semiconductor with a layered crystal structure, but no reliable n-type SnS has been obtained by conventional aliovalent ion substitution. In this work, carrier polarity conversion to n-type was…
Using density functional calculations, we investigate the structural and magnetic properties of ultrathin Gd and Gd-carbide nanowires (NWs) encapsulated in narrow carbon nanotubes (CNTs). The equilibrium geometry of an encapsulated (2…
The search for new materials is a very intense task in many technological areas. In 2015, a new variant of graphene was proposed, the pentagraphene, which was followed by the propose of a pentagonal boron nitride structure called…
Hydrophilic nanotubes formed by lipid molecules have potential applications as platforms for chemical or biological events occurring in an attolitre volume inside a hollow cylinder. Here, we have integrated the lipid nanotubes (LNTs) by…
Ability to encapsulate molecules is one of the outstanding features of nanotubes. The encapsulation alters physical and chemical properties of both nanotubes and guest species. The latter normally form a separate phase, exhibiting…
The Mott-insulating distorted perovskite SmTiO$_3$, doped with a single SrO layer in a quantum-well architecture is studied by the combination of density functional theory with dynamical mean-field theory. A rich correlated electronic…
Molecular systems containing donor-bridge-acceptor sites or molecular antennas constitute promising candidates for organic photovoltaic device implementation. Photo-induced electron transfer in multi-chromophore molecular systems is defined…
TiO$_2$ anatase has its significant importance in energy and environmental research. However, the major drawback of this immensely popular semi-conductor is its large bandgap of 3.2 eV. Several non-metals have been doped experimentally for…