Related papers: Lithium attachment to C60 and nitrogen- and boron-…
Band structures of C60-polymers are studied changing conjugation conditions and the electron number. We use a Su-Schrieffer-Heeger type semiempirical model. In the neutral C60-polymer, electronic structures change among direct-gap insulator…
We report the results of \textit{ab initio} simulations of the electronic properties of a chain of C$_{60}$ molecules encapsulated in a boron nitride nanotube - so called BN-nanopeapod. It is demonstrated that this structure can be…
Inspired by a recent experimental and theoretical study [Yang et al., 2017], wherein protrusions in graphene have been proposed as an effective strategy to enhance the performance of sodium ion batteries, a comprehensive study of the…
Here, we report the synthesis of hard carbon materials(CSH) made from corn starch and their application as an anode in lithium-ion batteries. The study shows that the Microstructure and electrochemical properties of CSHs are affected by…
We model boron and nitrogen doped/codoped monolayer graphene to study its stability, interaction energy, electronic and thermal properties using density functional theory. It is found that a doped graphene sheet with non-bonded B or N atoms…
It was recently shown that nitrogen-doped graphene (NG) can exhibit both p- and n-type characters depending on the C-N bonding nature, which represents a significant bottleneck for the development of graphene-based electronics. Based on…
Hydrogen storage by physisorption in carbon based materials is hindered by low adsorption energies. In the last decade doping of carbon materials with alkali, earth alkali or other metal atoms was proposed as a means to enhance adsorption…
Variations in the band structures of C60-polymers are studied, when conjugation conditions and the electron number are changed. We use a semiempirical model with the Su-Schrieffer-Heeger type electron-phonon interactions. In the neutral…
We investigate the possibility of doping C60 crystals by applying a strong electric field. For an accurate description of a C60 field-effect device we introduce a multipole expansion of the field, the response of the C60 molecules, and the…
We study the effects of an attractive interaction between the boron (B) and the nitrogen (N) atoms doped in a bilayer graphene (BLG), BC$_{14}$N, on the electronic, the thermal and the optical properties for two different types of a doping…
Recent experiments have shown that C60 can be positively field-doped. In that state, fullerene exhibits a higher resistivity and a higher superconducting temperature than the corresponding negatively doped state. A strong intramolecular…
The temperature dependent thermoelectric power (TEP) of boron and nitrogen doped multi-walled carbon nanotube mats has been measured showing that such dopants can be used to modify the majority conduction from p-type to n-type. The TEP of…
Doping lithium-ion battery electrode materials LiMO$_2$ (M = Co, Ni, Mn) with impurities has been shown to be an effective way to optimize their electrochemical properties. Here, we report a detailed first-principles study of layered oxides…
While Si is an effective insertion type anode for Li-ion batteries, crystalline Si has been shown to be unsuitable for Na and Mg storage due, in particular, to insufficient binding strength. It has recently been reported that Si nanowires…
Magnetic carbon nano-structures have potential applications in the field of spintronics as they exhibit valuable magnetic properties. Symmetrically sized small fullerene dimers are substitutional doped with nitrogen (electron rich) and…
Ab-initio calculations have been performed to study the geometry and electronic structure of boron (B) and nitrogen (N) doped graphene sheet. The effect of doping has been investigated by varying the concentrations of dopants from 2 % (one…
First principle modeling of nitrogen- and boron-doped phosphorene demonstrates the tendency toward formation of highly ordered structures. Nitrogen doping leads to the formation of -N-P-P-P-N- lines. Further transformation to -P-N-P-N-…
Our first-principles calculations demonstrate that ${\rm C}_{60-n}{\rm B}_{n}$ and ${\rm C}_{60-m}{\rm N}_{m}$ molecules can be engineered as the acceptors and donors, respectively, which are needed for molecular electronics, by properly…
The enhanced photocatalytic performance of doped graphene(GR)/semiconductor nanocomposites have recently been widely observed, but an understanding of the underlying mechanisms behind it is still out of reach. As a model system to study the…
The doping of graphene to tune its electronic structure is essential for its further use in carbon based electronics. Adapting strategies from classical silicon based semiconductor technology, we use the incorporation of heteroatoms in the…