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S. Y. Wu

Publications and source records attributed to S. Y. Wu.

44 records · Page 3Linked to original sources
arXiv2005

Adsorption of Oxygen Molecules on Individual Carbon Single-walled Nanotubes

Our study of the adsorption of oxygen molecules on individual semiconductiong single-walled carbon nanotubes at ambient conditions reveals that the adsorption is physisorption, that the resistance without O2 increases by ~two orders of magnitude as compared to that with O2, and that the sensitive response is due to the pinning of the Fermi level near the top of the valence band of the tube resulting from impurity states of O2 appearing above the valence band.

cond-mat.mtrl-sci↗
arXiv2004

Self-Consistent and Environment-Dependent Hamiltonians for Materials Simulations : case Studies on Silicon Structures

A reliable semi-empirical Hamiltonian for materials simulations must allow electron screening and charge redistribution effects. Using the framework of linear combination of atomic orbitals (LCAO), a self-consistent and environment-dependent (SCED) Hamiltonian has been constructed for quantum mechanics based simulations of materials. This Hamiltonian contains environment-dependent multi-center interaction terms and electron-electron correlation terms that allow electron screening and charge-redistribution effects. As a case study, we have developed the SCED/LCAO Hamiltonian for silicon. The robustness of this Hamiltonian is demonstrated by scrutinizing a variety of different structures of silicon. In particular, we have studied the following: (i) the bulk phase diagrams of silicon, (ii) the structure of an intermediate-size Si71 cluster, (iii) the reconstruction of Si(100) surface, and (iv) the energy landscape for a silicon monomer adsorbed on the reconstructed Si(111)-7x7 surface. The success of the silicon SCED/LCAO Hamiltonian in the above applications, where silicon exists in a variety of different co-ordinations, is a testament to the predictive power of the scheme.

cond-mat.mtrl-sci↗
arXiv2003

Enhanced Radiative Transition in Si_nGe_m Nanoclusters

Using an ab-initio molecular dynamics scheme (the Fireball scheme), we determined the equilibrium structure of intermediate size Si_nGe_m (n+m=71) nanoclusters with/without hydrogen passivation on the surface. Due to the strong surface distortion, defect states are found to permeate the energy gap of Si_nGe_m clusters. However, the defect states are removed by adding H atoms on the surface of Si_nGe_m clusters, and the gap opens up to a few eV, indicating a blueshift for photoluminescence. It is also found that the radiative transition between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) states is enhanced by one to two orders of magnitude for Si_nGe_m nanoclusters with respect to the corresponding pure Si clusters. This significant increase of the emission probability is attributed to the strong overlap of HOMO and LUMO wavefunctions that are centered mostly on the Ge atoms.

cond-mat.mtrl-sci↗
arXiv2000

Structural and Electronic Properties of a Carbon Nanotorus: Effects of Delocalized Vs Localized Deformations

The bending of a carbon nanotube is studied by considering the structural evolution of a carbon nanotorus from elastic deformation to the onset of the kinks and eventually to the collapse of the walls of the nanotorus. The changes in the electronic properties due to {\it non-local} deformation are contrasted with those due to {\it local} deformation to bring out the subtle issue underlying the reason why there is only a relatively small reduction in the electrical conductance in the former case even at large bending angles while there is a dramatic reduction in the conductance in the latter case at relatively small bending angles.

cond-mat.mtrl-sci↗
arXiv2000

Strain Relaxation Mechanisms and Local Structural Changes in Si_{1-x}$Ge_{x} Alloys

In this work, we address issues pertinent to the understanding of the structural and electronic properties of Si_{1-x} Ge_{x}alloys, namely, (i) how does the lattice constant mismatch between bulk Si and bulk Ge manifests itself in the alloy system? and (ii) what are the relevant strain release mechanisms? To provide answers to these questions, we have carried out an in-depth study of the changes in the local geometric and electronic structures arising from the strain relaxation in Si_{1-x} Ge_{x} alloys using an ab initio molecular dynamics scheme. The optimized lattice constant, while exhibiting a general trend of linear dependence on the composition (Vegard's law), shows a negative deviation from Vegard's law in the vicinity of x=0.5. We delineate the mechanisms responsible for each one of the above features. We show that the radial-strain relaxation through bond stretching is responsible for the overall trend of linear dependence of the lattice constant on the composition. On the other hand, the negative deviation from Vegard's law is shown to arise from the angular-strain relaxation.

cond-mat.mtrl-sci↗
arXiv2000

Broken Symmetry, Boundary Conditions, and Band Gap Oscillations in Finite Single Wall Nanotubes

We have shown how the interplay between the broken symmetry associated with the finite single-wall nanotubes (SWNT) and the boundary conditions affects the electronic properties of SWNTs in a profound way. For finite SWNTs (p,q) characterized by p=k+l,q=k-l,p-q=2l,l=0,1...,k, and k=1,2..., we found that the band gaps of finite SWNTs belonging to a certain k exhibit similar well-defined oscillating patterns but with diminishing amplitudes from the armchair (l=0) to the zigzag (l=k) SWNTs. These profound changes hold intiguing implications in the potential utilization of these finite NTs as the basic component of molecular scale devices.

cond-mat.mtrl-sci↗
arXiv1996

Onsager Relations and Hydrodynamic Balance Equations in 2D Quantum Wells

In this letter we clarify the role of heat flux in the hydrodynamic balance equations in 2D quantum wells, facilitating the formulation of an Onsager relation within the framework of this theory. We find that the Onsager relation is satisfied within the framework of the 2D hydrodynamic balance equation transport theory at sufficiently high density. The condition of high density is consonant with the requirement of strong electron-electron interactions for the validity of our balance equation formulation.

cond-mat↗