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IIT Jodhpur

World University root node

Department of Physics

ACS applied materials \& interfaces

Microwave-assisted synthesis of boron and nitrogen co-doped reduced graphene oxide for the protection of electromagnetic radiation in Ku-band

The energetics and structural, electronic and optical absorption properties of thallium nanowires, Tln with n = 1-18, have been investigated by employing a first-principles density functional theory in the local density approximation. The spin-orbit (SO) interaction has also been considered. We study four types of stable structures: planar, caged, pyramidal and helical. In general, the binding energy increases with the coordination number except in a few cases where the nearest-neighbours lie at comparatively larger separations. The maximum stability is seen for the helical configurations containing pentagons, hexagons, heptagons and octagons. Nanowires containing a core linear chain of atoms on the tube axis are more stable than the corresponding nanotubes having no such chains. All the wires or tubes are found to be metallic with or without consideration of the SO interaction. The electronic structures of the pentagonal-, hexagonal- and octagonal-configuration wires provide a large number of channels, which may give rise to large quantum ballistic conduction. One finds large differences between the optical absorption calculated with and without the SO interaction. Consideration of the SO interaction enhances the number of absorption peaks by approximately a factor of two. A strong and multi-peaked optical absorption, extending up to 4.0 eV including the visible region, appears for wires containing pentagons and octagons. These wires may thus be useful as a source of white radiation.

Philosophical Magazine

Structural, electronic and optical properties of ultrathin thallium nanowires - An ab initio study

We perform an ab initio study of the motion of the nano sized water dimer through a single-walled carbon nanotube (SWCNT), the stability of an encapsulated one-dimensional (1D) water chain inside SWCNT, and the H2 O -induced structural, energetic, electronic, and optical properties of the SWCNTs. The adsorption of the water molecules is caused by the dispersion forces, i.e., the van der Waals (vdW) interactions. Thus, the role of the vdW interactions in the estimation of the BE for the weakly bound adsorbates cannot be ignored as has been done in several earlier publications. We find that a single H2 O molecule or single water dimer or a 1D chain of water dimers is trapped inside the medium-sized (6,6) carbon nanotube placed in vacuum. However, the H2 O molecule or water dimer may be transmitted in case the tube is surrounded by water or water vapor at high vapor pressure at high temperatures. On the other hand, a chain of single H2 O molecules or more number of the encapsulated H2 O molecules is very weakly coupled to the wide (10,10) carbon nanotube and can, thus, easily transmit through the carbon nanotube in agreement with the recent experiments. Further, appreciable adsorption both inside and on the surface of the (10,10) carbon nanotube is predicted in concurrence with the experiments. The small (medium-sized) diameter tubes will adsorb strongly (accommodate) the water molecules outside (inside) the nanotubes. The H2 O adsorption converts the conducting small-diameter zigzag (5,0) tube into a semiconductor. Further, the adsorption reduces the band gap of the semiconducting achiral zigzag (10,0) nanotube but increases the band gap of a chiral semiconducting (4,2) tube. The adsorbed H2 O molecules increase the electrical conductivity in agreement with the experiment. The overall peak structure in the optical absorption for the pristine tube is not altered significantly by the adsorption except for small alterations in the energy locations and the relative intensities of the peaks in the achiral tubes. © 2007 The American Physical Society.

Physical Review B - Condensed Matter and Materials Physics

Ab initio study of H2 O and water-chain-induced properties of carbon nanotubes

The results of an ab initio study of the properties of the ice nanotubes in isolation or inside the single-walled carbon nanotubes (SWCNTs) are reported. We consider both the van der Waals (vdW) interactions and the atomic vibrational entropy effects and find that all the ice nanotubes having different m -polygonal (m=4-8) cross sections either in isolation or lying inside the (10,10) SWCNTs are stable. The octagonal ice nanotube is the most stable one followed by the hexagonal ice nanotube, a result in disagreement with the earlier workers. Thus, striking differences between the results of an ab initio and the empirical potential studies are observed. The ice nanotubes are coupled to the carbon nanotube only by the vdW interactions. Our analysis of the computed binding energy and the structural parameters shows that the ice tube inside the wide carbon nanotube experimentally observed by Maniwa [J. Phys. Soc. Jpn. 71, 2863 (2002)] has a hexagonal structure. The electron energy gap for the ice nanotubes lie in the ultraviolet in the energy range, 3.32-3.92 eV. The optical absorption for the isolated hexagonal and octagonal ice nanotubes appears in the ultraviolet region in the energy range, 3.7-4.0 eV. The optical absorption of the (10,10) carbon nanotube is not affected significantly by the encapsulated hexagonal and octagonal ice nanotubes with the exception that all the absorption peaks are displaced toward the low-energy side by about 0.1-0.2 eV. © 2007 The American Physical Society.

Ab initio study of ice nanotubes in isolation or inside single-walled carbon nanotubes

A first-principles study of the effects of spin-orbit coupling (SOI) on the structural, electronic and optical properties of 16 bismuth nanowires, Bi n with n = 7-18, has been performed. The density functional theory (DFT) in the local density approximation (LDA) has been used. The inclusion of the SOI significantly alters the electronic and optical properties of the wires. The stable structures for the Bin wires with n = 7-18 form two groups: non-helical and helical configurations. In addition to the most stable non-helical 5-Bi pentagonal, 6-Bi hexagonal and 6-Bi triple-zigzag wire configurations found in a previous report, the present study adds to this list three more non-helical structures, namely the non-helical 7-Bi hexagonal, 8-Bi heptagonal and 11-Bi pentagonal cross-sectional wire configurations. The present result is in sharp contrast to the conclusions of our previous studies of Pb- and Tl-nanowires, where it was observed that, in general, a structure possessing a high coordination number value has large binding energy and, therefore, the helical wire structures are the most stable ones. All of the wires are metallic in the LDA. The number of channels in the nanowires is large which will lead to high quantum ballistic conduction. The consideration of the many body effects such as the GW approximation (GWA) may destroy the metallicity predicted here in the Bin wire configurations for n≤7. However, for the wire configurations having n≥8, we find that even in the GWA, one may not observe the opening of the energy gaps because of the violation of the electron counting principle. The optical absorption calculated with SOI is much stronger compared to the one obtained after neglecting the SOI. For the wires containing a large number of atoms in the unit cell, the optical absorption is multi-peaked, strong and extended over the whole energy region from infrared to the ultraviolet electromagnetic radiation including the visible region. These nanowires may thus be used as a source of white radiation. © IOP Publishing Ltd.

Nanotechnology

Effect of spin-orbit interaction on the electronic and optical properties of ultrathin bismuth nanowires - A density functional approach

An ab initio study of the energetic, structural, electronic, and optical absorption properties of the 26 lead nanowires, Pbn (n=1,18) having different m -gonal (m=1-8) cross sections has been made in the density functional theory in local density approximation considering also the spin-orbit coupling (SOI). There are four groups of the stable structures: planar, caged, pyramidal, and helical. The binding energy of a nanowire, in general, increases with the coordination number except in those systems where the nearest neighbors are comparatively far away. A 14-Pb hexagonal helical configuration has maximum stability followed by the heptagonal, other hexagonal, and pentagonal wires. All the nanowires are metallic. The exceptions are the 2-Pb and 3-Pb semiconducting nanowires. A large number of the conduction channels leading to high quantum ballistic conduction are seen for a number of the m -gonal (m=4-8) configuration wires. The calculated optical absorption without and with the SOI are quite different in terms of the number of the absorption peaks which are enhanced approximately by a multiplying factor of 2 by the SOI. The m -gonal (m=4-8) nanowires reveal multipeaked, strong, and extended optical absorption over the whole visible region. Our analysis of the experimental data for the Pb samples that have been fabricated by Romanov points towards the occurrence of the 2-Pb ladder chains. © 2006 The American Physical Society.

Ab initio study of the structural, electronic, and optical properties of ultrathin lead nanowires

An ab initio study of the structural and electronic properties of carbon nanowires Cn with n = 1, 6 has been made within density functional theory (DFT) in the generalized gradient approximation (GGA). The present study reveals that all the wires are metallic. The binding energies (BE's) for all the optimized carbon wires are more or less similar. The C-C bond length increases with n up to n = 5 and decreases thereafter. The maximum electron density of states (DOS) is seen for the 4-C wire followed by 3-C and 5-C wires. The number of channels available for the electric conduction is large (7, 9) for n = 4-6. These features may be of great interest for achieving high conductivity. © 2006 Elsevier Ltd. All rights reserved.

Progress in Crystal Growth and Characterization of Materials

Ab initio study of the structural and electronic properties of carbon nanowires

The energetics, structural, electronic and optical absorption properties of the bismuth nanowires Bin with n ≤ 1, 6 have been investigated using density functional theory (DFT) in the local density approximation (LDA) including the spin-orbit coupling (SOI). The inclusion of the SOI appreciably affects all the physical properties of the wires. The stable structures form four groups: the planar structures, the caged configurations, the pyramidal structures and the helical configurations. This finding may be a guide for the construction of atomic configurations of the nanowires possessing a larger number of atoms per unit cell. The most stable wire configurations are the 5-Bi pentagonal, and the 6-Bi hexagonal and 6-Bi triple zigzag wires, which should be seen in the experiments. All the wires are metallic. The behaviour of the electron states of the second category structures is quite near to that of a linear chain where the parabolic bands cross the EF, and the number of the channels available for the electric conduction is large. Thus, one should grow the wire structures falling into the second category for achieving high conduction. For the 5-Bi pentagonal and 6-Bi hexagonal cross-sectional wires, the number of channels available for the electric conduction are ten and twelve, respectively. The SOI drastically affects the calculated optical absorption, especially in the low energy region. The absorption peaks are different in terms of the number and the energy locations for the different wires, and may be used for the characterization of the structure of a wire. Our analysis of the calculated electronic structure and the optical data of all the studied structures supports the occurrence of the 4-Bi double and/or 6-Bi triple zigzag chains in the samples of Romanov. © 2006 IOP Publishing Ltd.