Browsing by Author "Sen, P."

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Open Access
Electronic structure of Te-and As-covered Si(211)
(American Physical Society, 2003) Sen, P.; Batra, I. P.; Sivananthan, S.; Grein, C. H.; Dhar, N.; Çıracı, Salim
Electronic and atomic structures of the clean and As- and Te-covered Si(211) surface are studied using pseudopotential density-functional method. The clean surface is found to have (2 x 1) and rebonded (1 x 1) reconstructions as stable surface structures, but no π-bonded chain reconstruction. Binding energies of As and Te adatoms at a number of symmetry sites on the ideal and (2 x 1) reconstructed surfaces have been calculated because of their importance in the epitaxial growth of CdTe and other materials on the Si(211) surface. The special symmetry sites on these surfaces having the highest binding energies for isolated As and Te adatoms are identified. But more significantly, several sites are found to be nearly degenerate in binding-energy values. This has important consequences for epitaxial growth processes. Optimal structures calculated for 0.5 monolayer of As and Te coverage reveal that the As adatoms dimerize on the surface while the Te adatoms do not. However, both As- and Te-covered surfaces are found to be metallic in nature.
Open Access
Finite temperature studies of Te adsorption on Si(0 0 1)
(Elsevier, 2002) Sen, P.; Çıracı, Salim; Batra, I. P.; Grein, C. H.; Sivananthan, S.
We perform first principles density functional calculations to investigate the adsorption of Te on the Si(0 0 1) surface from low coverage up to a monolayer coverage. At low coverage, a Te atom is adsorbed on top of the Si surface dimer bond. At higher coverages, Te atoms adsorption causes the Si-Si dimer bond to break, lifting the (2 × 1) reconstruction. We find no evidence of the Te-Te dimer bond formation as a possible source of the (2 × 1) reconstruction at a monolayer coverage. Finite temperature ab initio molecular dynamics calculations show that Te covered Si(0 0 1) surfaces do not have any definitive reconstruction. Vibrations of the bridged Te atoms in the strongly anharmonic potentials prevent the reconstruction structure from attaining any permanent, two-dimensional periodic geometry. This explains why experiments attempting to find a definite model for the reconstruction reached conflicting conclusions. © 2002 Elsevier Science B.V. All rights reserved.
Open Access
Pentagonal nanowires: a first-principles study of the atomic and electronic structure
(American Physical Society, 2002) Sen, P.; Gülseren, O.; Yildirim, T.; Batra, I. P.; Çıracı, Salim
We performed an extensive first-principles study of nanowires in various pentagonal structures by using pseudopotential plane wave method within the density functional theory. Our results show that nanowires of different types of elements, such as alkali, simple, transition, and noble metals and inert gas atoms, have a stable structure made from staggered pentagons with a linear chain perpendicular to the planes of the pentagons and passing through their centers. This structure exhibits bond angles close to those in the icosahedral structure. However, silicon is found to be energetically more favorable in the eclipsed pentagonal structure. These quasi-one-dimensional pentagonal nanowires have higher cohesive energies than many other one-dimensional structures and hence may be realized experimentally. The effects of magnetic state are examined by spin-polarized calculations. The origin of the stability is discussed by examining optimized structural parameters, charge density and electronic band structure, and by using analysis based on the empirical Lennard-Jones-type interaction. Electronic band structure of pentagonal wires of different elements are discussed and their effects on quantum ballistic conductance are mentioned. It is found that the pentagonal wire of silicon exhibits metallic band structure.
Open Access
Quantum transport through one-dimensional aluminum wires
(American Vacuum Society, 2002) Batra, I. P.; Sen, P.; Çıracı, Salim
Quantum conductance in narrow channels has been well understood by using the two-dimensional electron gas, a model system which has been realized in semiconductor heterojunctions. An essential property of this electron gas is its ability to support a constriction of width comparable to the Fermi wavelength, a property not shared by even thin metal films. The advent of scanning tunneling microscope has made possible the fabrication of metallic wires of atomic widths. We investigate one-dimensional wires consisting of aluminum atoms, to be specific. Using the first-principles density functional calculations, we obtain the optimal structures and report the bonding as deduced from the charge density analysis. With the calculated electronic structure in hand, we discussed the quantum ballistic transport using channel capacity arguments motivated by the Heisenberg’s uncertainty principle. By comparing our results with the detailed pioneering calculations by Lang, we inferred an average value for channel transmitivity and touched upon material specific contact resistance. Finally, the validity of the Wiedemann–Franz law in the quantum domain is established by studying thermal conductance in nanowires.
Open Access
Structure of aluminum atomic chains
(American Physical Society, 2001) Sen, P.; Çıracı, Salim; Buldum, A.; Batra, I. P.
First-principles density-functional calculations reveal that aluminum can form planar chains in zigzag and ladder structures. The most stable one has equilateral triangular geometry with four nearest neighbors; the other stable zigzag structure has wide bond angle and allows for two nearest neighbors. An intermediary structure has the ladder geometry and is formed by two strands. While all these planar geometries are more favored energetically than the linear chain, the binding becomes even stronger in nonplanar geometries. We found that by going from bulk to a chain the character of bonding changes and acquires directionality. The conductance of zigzag and linear chains is 4e2/h under ideal ballistic conditions.
Open Access
Te covered Si(001): a variable surface reconstruction
(American Physical Society, 2001) Sen, P.; Çıracı, Salim; Batra, I. P.; Grein, C. H.
At a given temperature, clean and adatom covered silicon surfaces usually exhibit well-defined reconstruction patterns. Our finite temperature ab initio molecular dynamics calculations show that the tellurium covered Si(001) surface is an exception. Soft longitudinal modes of surface phonons due to the strongly anharmonic potential of the bridged tellurium atoms prevent the reconstruction structure from attaining any permanent, two-dimensional periodic geometry. This explains why experiments attempting to find a definite model for the reconstruction have reached conflicting conclusions.