Browsing by Author "Tongay, S."

Now showing 1 - 8 of 8

Open Access
Ab-initio electron transport calculations of carbon based string structures
(American Physical Society, 2004) Tongay, S.; Senger, R. T.; Dag, S.; Çıracı, Salim
The new stable structures of carbon-based strings and their unusual electronic transport properties were discussed. Total energy and electronic structure calculations using first principles pseudopotential plane wave method within density functional theory (DFT) and supercell geometries were also carried out. It was found that carbon chains were suitable for structural and chemical functionalizations because of their flexibility. These carbon chains also form stable ring, helix, grid and network structures. The results show that the double covalent bonding of carbon atoms underlies their unusual chemical, mechanical and transport properties and carbon chains can form stable string structures with impressive physical properties.
Open Access
Atomic and electronic structure of carbon strings
(IOP Publishing Ltd., 2005) Tongay, S.; Dag, S.; Durgun, Engin; Senger, R. T.; Çıracı, Salim
This paper presents an extensive study of various string and tubular structures formed by carbon atomic chains. Our study is based on first-principles pseudopotential plane wave and finite-temperature ab initio molecular dynamics calculations. Infinite- and finite-length carbon chains exhibit unusual mechanical and electronic properties such as large cohesive energy, axial strength, high conductance, and overall structural stability even at high temperatures. They are suitable for structural and chemical functionalizations. Owing to their flexibility and reactivity they can form linear chain, ring, helix, two-dimensional rectangular and honeycomb grids, three-dimensional cubic networks, and tubular structures. Metal-semiconductor heterostructures and various quantum structures, such as multiple quantum wells and double-barrier resonant tunnelling structures, can be formed from the junctions of metallic carbon and semiconducting BN linear chains. Analysis of atomic and electronic structures of these periodic, finite, and doped structures reveals fundamentally and technologically interesting features, such as structural instabilities and chiral currents. The double covalent bonding of carbon atoms depicted through self-consistent charge density analysis underlies the chemical, mechanical, and electronic properties.
Open Access
Atomic chains of group-IV elements and III-V and II-VI binary compounds studied by a first-principles pseudopotential method
(American Physical Society, 2005) Senger, R. T.; Tongay, S.; Durgun, Engin; Çıracı, Salim
Using the first-principles plane wave pseudopotential method we have studied structural, electronic, and transport properties of atomic chains of group-IV elements and group III-V and group II-VI binary compounds. Several materials which are insulating or semiconducting in bulk are found to be metallic in nanowire structures. Our calculations reveal that monatomic chains of Si, Ge, and Sn elements, and of binary compounds such as InP, GaAs, and AlSb, are stable and metallic. On the other hand, compound wires of BN, SiC, GaN, ZnSe, and several others have semiconducting or insulating properties. Ideal mechanical strength calculations show that some of these atomic chains can sustain strains of up to ε=0.3. We have presented ab initio electron transport calculations for Si and AlP linear chain segments in between Al electrodes. Conductance of Si monatomic chains displays some nontrivial features as the number of atoms in the chain is varied or as the chain is strained. In addition to single atomic chain structures, junctions and grid structures of Si are investigated.
Open Access
Atomic strings of group IV, III-V, and II-VI elements
(American Institute of Physics, 2004) Tongay, S.; Durgun, Engin; Çıracı, Salim
A systematic first-principles study of atomic strings made by group IV, III-V, and II-VI elements has revealed interesting mechanical, electronic, and transport properties. The double bond structure underlies their unusual properties. We found that linear chain of C, Si, Ge, SiGe, GaAs, InSb, and CdTe are stable and good conductor, although their parent diamond (zincblende) crystals are covalent (polar) semiconductors but, compounds SiC, BN, AlP, and ZnSe are semiconductors. First row elements do not form zigzag structures.
Open Access
Carbon string structures: First-principles calculations of quantum conductance
(American Physical Society, 2005) Senger, R. T.; Tongay, S.; Dag, S.; Durgun, Engin; Çıracı, Salim
Carbon forms various nanostructures based on the monatomic chains or strings which show transport properties of fundamental and technological interest. We have carried out first-principles quantum conductance calculations using optimized structures within density functional theory. We treated finite segments of carbon monatomic chain, metal-semiconductor heterostructure, and resonant tunneling double barrier formed of C-BN chains, as well as symmetric and antisymmetric loop devices between two electrodes. We examined the effects of electrode, contact geometry, size of the device, strain, and foreign atoms adsorbed on the chain. Calculated quantum ballistic conductance of carbon chains showing even-odd disparity depending on the number of atoms and strain are of particular interest. Notably, chains consisting of an even number of carbon atoms contacted to metal electrodes display a resonant tunneling-like behavior under axial strain. The double covalent bonding of carbon atoms depicted through self-consistent charge density analysis underlies unusual transport properties.
Open Access
Half-metallic properties of atomic chains of carbon-transition-metal compounds
(American Physical Society, 2005) Dag, S.; Tongay, S.; Yildirim, T.; Durgun, Engin; Senger, R. T.; Fong, C. Y.; Çıracı, Salim
We found that magnetic ground state of one-dimensional atomic chains of carbon-transition-metal compounds exhibit half-metallic properties. They are semiconductors for one spin direction, but show metallic properties for the opposite direction. The spins are fully polarized at the Fermi level and net magnetic moment per unit cell is an integer multiple of Bohr magneton. The spin-dependent electronic structure can be engineered by changing the number of carbon atoms and type of transition metal atoms. These chains, which are stable even at high temperatures and some of which keep their spin-dependent electronic properties even under moderate axial strain, hold the promise of potential applications in nanospintronics.
Open Access
Silicon and III-V compound nanotubes: Structural and electronic properties
(American Physical Society, 2005) Durgun, Engin; Tongay, S.; Çıracı, Salim
Unusual physical properties of single-wall carbon nanotubes have started a search for similar tubular structures of other elements. In this paper, we present a theoretical analysis of single-wall nanotubes of silicon and group-III-V compounds. Starting from precursor graphenelike structures we investigated the stability, energetics, and electronic structure of zigzag and armchair tubes using the first-principles pseudopotential plane wave method and finite temperature ab initio molecular dynamics calculations. We showed that (n,0) zigzag and (n,n) armchair nanotubes of silicon having n≥6 are stable but those with n<6 can be stabilized by internal or external adsorption of transition metal elements. Some of these tubes have a magnetic ground state leading to spintronic properties. We also examined the stability of nanotubes under radial and axial deformation. Owing to the weakness of radial restoring force, stable Si nanotubes are radially soft. Undeformed zigzag nanotubes are found to be metallic for 6≤n≤11 due to the curvature effect; but a gap starts to open for n≥12. Furthermore, we identified stable tubular structures formed by the stacking of Si polygons. We found AlP, GaAs, and GaN (8,0) single-wall nanotubes stable and semiconducting. Our results are compared with those of single-wall carbon nanotubes.
Open Access
Thermal tuning of infrared resonant absorbers based on hybrid gold-VO2 nanostructures
(American Institute of Physics Inc., 2015) Kocer H.; Butun, S.; Banar, B.; Wang, K.; Tongay, S.; Wu J.; Aydin, K.
Resonant absorbers based on plasmonic materials, metamaterials, and thin films enable spectrally selective absorption filters, where absorption is maximized at the resonance wavelength. By controlling the geometrical parameters of nano/microstructures and materials' refractive indices, resonant absorbers are designed to operate at wide range of wavelengths for applications including absorption filters, thermal emitters, thermophotovoltaic devices, and sensors. However, once resonant absorbers are fabricated, it is rather challenging to control and tune the spectral absorption response. Here, we propose and demonstrate thermally tunable infrared resonant absorbers using hybrid gold-vanadium dioxide (VO2) nanostructure arrays. Absorption intensity is tuned from 90% to 20% and 96% to 32% using hybrid gold-VO2 nanowire and nanodisc arrays, respectively, by heating up the absorbers above the phase transition temperature of VO2 (68°C). Phase change materials such as VO2 deliver useful means of altering optical properties as a function of temperature. Absorbers with tunable spectral response can find applications in sensor and detector applications, in which external stimulus such as heat, electrical signal, or light results in a change in the absorption spectrum and intensity. © 2015 AIP Publishing LLC.