Related papers: A first principles study on organic molecules enca…
The realization of $p$-type doping in wide-band-gap oxide semiconductors remains a major challenge, particularly in $\beta-Ga_2O_3$ where nitrogen has long been considered a potential acceptor dopant but has consistently failed to produce…
The work presents the electronic structure, spin state and optical properties of TM-dinuclear molecules (TM = Cr, Mn, Fe, Co, and Ni) which was modelled according to the recently reported Pt$^{II}$-dinuclear complex…
As the dimensions of electronic devices approach those of molecules, the size, geometry and chemical composition of the contact electrodes play increasingly dominant roles in device functions. It is shown here that single-walled carbon…
Carrying out first-principles calculations, we study N-doped capped carbon nanotube (CNT) electrodes applied to DNA sequencing. While we obtain for the face-on nucleobase junction configurations a conventional conductance ordering where the…
Impressive advances in the field of molecular spintronics allow one to study electron transport through individual magnetic molecules embedded between metallic leads in the purely quantum regime of single electron tunneling. Besides…
Finding an effective and controllable way to create a sizable energy gap in graphene-based systems has been a challenging topic of intensive research. We propose that the hybrid of boron nitride and graphene (h-BNC) at low BN doping serves…
Nickel oxide is a versatile p-type semiconducting oxide with many applications in opto-electronic devices, but high doping concentrations are often required to achieve necessary electrical conductivity. In contrast to many other transparent…
{\it Ab initio} investigations of the full static dielectric response and Born effective charge of BN nanotubes (BN-NTs) have been performed for the first time using finite electric field method. It is found that the ionic contribution to…
We investigate the molecular sensing properties of carbon nanotube-boron nitride-carbon nanotube (CNT-BN-CNT) junctions. We demonstrate that the electrical conductance of such a junction changes in response to the binding of an analyte…
We present ab initio calculations on the band structure and density of states of single wall semiconducting carbon nanotubes with high degrees (up to 25%) of B, Si and N substitution. The doping process consists of two phases: different…
Rhombohedral B$_{12}$ unit is viewed as a host matrix embedding linear tri-atomic arrangements of elements (E) resulting in a relatively large family of boron-rich compounds with B$_{12}${E-E-E} generic formulation. The present work focuses…
Advanced theoretical investigations are crucial for understanding the structural growth mechanisms, optoelectronic properties, and photocatalytic activity of photoelectrodes for efficient photoelectrochemical water splitting. In this work,…
We present a computational microscopy analysis (targeted molecular dynamics simulations) of the structure and performance of conductive metal organic framework (MOF) electrodes in supercapacitors with room temperature ionic liquids. The…
Single-molecule biosensing, with a promise of being applied in protein and DNA sequencing, could be achieved using tunneling current approach. Electrode-molecule-electrode tunneling current critically depends on whether molecular levels…
Using density functional theory (DFT) based electronic structure calculations, the effects of morphology of semiconducting nano structures on the magnetic interaction between two magnetic dopant atoms as well as a possibility of tuning band…
The electronic properties of pure and As-doped Si nanowires with radii up to 9.53 nm are studied using large scale density functional theory (DFT) calculations. We show that, for the undoped nanowires, the DFT bandgap reduces with…
We have synthesized a large amount of boron-doped multiwalled carbon nanotubes (MWNTs) by hot-filament chemical vapor deposition. The synthesis was carried out in a flask using a methanol solution of boric acid as a source material. The…
Phosphorene is a promising single elemental two-dimensional layered semiconductor with huge potential for future nanoelectronics and spintronics applications. In this work, we investigated the effect of an organic molecule (benzene) in the…
Interaction of single-walled carbon nanotubes with electron donor and acceptor molecules causes significant changes in the electronic and Raman spectra, the relative proportion of the metallic species increasing on electron donation through…
To be practical, semiconductors need to be doped. Sometimes, to nearly degenerate levels, e.g. in applications such as thermoelectric, transparent electronics or power electronics. However, many materials with finite band gaps are not…