Biomedical subjects

S B Zhang

Publications and source records attributed to S B Zhang.

At least 19 recordsLinked to original sources

PubMed2006

Self-assembly of linear arrays of semiconductor nanoparticles on carbon single-walled nanotubes.

Ligand-stabilized nanocrystals (NCs) were strongly bound to the nanotube surfaces by simple van der Waals forces. Linear arrays of CdSe and InP quantum dots were formed by self-assembly using the grooves in bundles of carbon single-walled nanotubes (SWNTs) as a one-dimensional template. A simple geometrical model explains the ordering in terms of the anisotropic properties of the nanotube surface. CdSe quantum rods were also observed to self-organize onto SWNTs with their long axis parallel to the nanotube axis. This approach offers a route to the formation of ordered NC/SWNT architectures that avoids problems associated with surface derivatization.

Cadmium Compounds↗

PubMed2006

Generalized electron counting in determination of metal-induced reconstruction of compound semiconductor surfaces.

Based on theoretical analysis, first-principles calculations, and experimental observations, we establish a generic guiding principle, embodied in generalized electron counting (GEC), that governs the surface reconstruction of compound semiconductors induced by different metal adsorbates. Within the GEC model, the adsorbates serve as an electron bath, donating or accepting the right number of electrons as the host surface chooses a specific reconstruction that obeys the classic electron-counting model. The predictive power of the GEC model is illustrated for a wide range of metal adsorbates.

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PubMed2006

Hydrogen-mediated nitrogen clustering in dilute III-V nitrides.

First-principles calculation reveals multi-N clusters to be the ground states for hydrogenated N in dilute III-V nitrides. While hydrogenation of a single N, forming H2*(N), can relax the large strain induced by the size-mismatched N, formation of the clusters will relax the strain even more effectively. This suppresses the formation of H2*(N), the existence of which has recently been debated. More importantly, postgrowth dehydrogenation of the N-H clusters provides an explanation to the observed metastable bare N clusters in GaAsN grown by gas-source molecular beam epitaxy or metal-organic chemical vapor deposition.

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PubMed2006

Nondissociative adsorption of H2 molecules in light-element-doped fullerenes.

First-principles density functional and quantum Monte Carlo calculations of light-element doped fullerenes reveal significantly enhanced molecular H2 binding for substitutional B and Be. A nonclassical three-center binding mechanism between the dopant and H2 is identified, which is maximized when the empty p(z) orbital of the dopant is highly localized. The calculated binding energies of 0.2-0.6 eV/H2 is suited for reversible hydrogen storage at near standard conditions. The calculated H2 sorption process is barrier-less, which could also significantly simplify the kinetics for the storage.

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PubMed2005

Evidence for native-defect donors in n-type ZnO.

Recent theory has found that native defects such as the O vacancy V(O) and Zn interstitial Zn(I) have high formation energies in n-type ZnO and, thus, are not important donors, especially in comparison to impurities such as H. In contrast, we use both theory and experiment to show that, under N ambient, the complex Zn(I)-N(O) is a stronger candidate than H or any other known impurity for a 30 meV donor commonly found in bulk ZnO grown from the vapor phase. Since the Zn vacancy is also the dominant acceptor in such material, we must conclude that native defects are important donors and acceptors in ZnO.

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PubMed2005

Hydrogen storage in novel organometallic buckyballs.

Transition metal (TM) atoms bound to fullerenes are proposed as adsorbents for high density, room temperature, ambient pressure storage of hydrogen. C60 or C48B12 disperses TMs by charge transfer interactions to produce stable organometallic buckyballs (OBBs). A particular scandium OBB can bind as many as 11 hydrogen atoms per TM, ten of which are in the form of dihydrogen that can be adsorbed and desorbed reversibly. In this case, the calculated binding energy is about 0.3 eV/H(2), which is ideal for use on board vehicles. The theoretical maximum retrievable H2 storage density is approximately 9 wt %.

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PubMed2005

Step structures on III-V phosphide (001) surfaces: how do steps and Sb affect CuPt ordering of GaInP2?

The observation of III-V phosphide (001)-(2 x 2) surfaces makes it possible to solve a long standing mystery of step structures. First-principles calculations show that a bulklike type-B step on a hydrogenated 2 x 2 surface is more stable than a rebonded one by 1.1 eV/unit step. In contrast, this energy difference for a H-free beta(2 x 4) surface is only 0.5 eV/unit step. The large difference explains why the CuPt ordering of GaInP is stronger in metal-organic chemical vapor deposition than in molecular beam epitaxy. However, a minute amount of Sb will preferentially attach to the 2 x 2 surface steps and induce additional step structures that cause ordering disruption.

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PubMed2004

Borderline magic clustering: the fabrication of tetravalent Pb cluster arrays on Si(111)-(7x7) surfaces.

Well-ordered arrays of identical Pb clusters have been fabricated on a Si(111)-(7x7) substrate by the temperature-mediated surface clustering method. Interestingly, these clusters can easily transform into other forms when the growth temperature deviates slightly from the optimal values. In accord with experiments, first-principle total-energy calculations reveal several cluster structures centered on a mixed cluster model involving surface Pb and Si exchange. This borderline Pb/Si(111) system provides a unique, controlled way to study surface magic cluster formation and breakup dynamics.

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PubMed2004

Nanotube wires on commensurate InAs surfaces: binding energies, band alignments, and bipolar doping by the surfaces.

Using first-principles methods, we study the physicochemical properties such as the binding mechanism and band offset for single-wall zigzag nanotubes on InAs. While the tubes maintain their structural and electronic integrity, binding energies as large as 0.4 eV per site are obtained. Except for semiconducting tubes on the polar surfaces, an approximate universal band alignment is also obtained. The exception is due to large surface dipoles. In fact, polar (111) and (1;1;1;) surfaces have opposite dipoles that cause autodoping of a (14,0) tube to the n and the p type, respectively, without actual dopant.

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PubMed2004

Doping by large-size-mismatched impurities: the microscopic origin of arsenic- or antimony-doped p-type zinc oxide.

Based on first-principles calculations, a model for large-size-mismatched group-V dopants in ZnO is proposed. The dopants do not occupy the O sites as is widely perceived, but rather the Zn sites: each forms a complex with two spontaneously induced Zn vacancies in a process that involves fivefold As coordination. Moreover, an As(Zn)-2V(Zn) complex may have lower formation energy than any of the parent defects. Our model agrees with the recent observations that both As and Sb have low acceptor-ionization energies and that to obtain p-type ZnO requires O-rich growth or annealing conditions.

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PubMed2004

Surface energy and the common dangling bond rule for semiconductors.

Equilibrium shape and surface energies are among the most basic properties of finite crystals. Yet, an effective approach for accurately calculating individual energy for polar semiconductor surfaces is still lacking, and there is not a general rule regarding surface energies of different orientations. Here, we suggest a wedge-shaped geometry for calculating individual surface energies by direct, first-principles methods. Applications to prototypical semiconductors, Ge, GaAs, and ZnSe, establish a surprisingly simple common dangling bond rule relating surface energies to local chemical similarities.

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PubMed2003

Na adsorption on the Si111-(7 x 7) surface: from two-dimensional gas to nanocluster array.

We have systematically investigated Na adsorption on the Si(111)-(7 x 7) surface at room temperature using scanning tunneling microscopy (STM). Below the critical coverage of 0.08 monolayer, we find intriguing contrast modulation instead of localized Na adsorbates, coupled with streaky noise in the STM images, which is accompanied by monotonic work function drop. Above the critical coverage, Na clusters emerge and form a self-assembled array. Combined with first-principles theoretical simulations, we conclude that the Na atoms on the (7 x 7) surface are, while strongly bound ( approximately 2.2 eV) to the surface, highly mobile in "basins" around the Si rest atoms, forming a two-dimensional gas phase at the initial coverage, and that the cluster at the higher coverage consists of six Na atoms together with three Si adatoms.

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PubMed2003

Understanding ultrahigh doping: the case of boron in silicon.

Using first-principles calculations, we develop a theory for ultrahigh impurity doping in semiconductors. Our study of B in Si explains why boron solubility in epitaxial growth could exceed the solid solubility to reach the kinetic solubility, and, with adequate surface passivation, to reach even higher values. We further show that the partial ionization at high B concentration, C(B), observed by experiment is predominantly an electron chemical potential effect, not a boron clustering effect. Our calculated hole concentration over a wide C(B) range is in reasonable agreement with experiments.

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PubMed2003

Growth model for atomic ordering: the case for quadruple-period ordering in GaAsSb alloys.

Quadruple-period ordering in GaAsSb alloys is studied both theoretically and experimentally. A growth model is proposed to account for the observed three-dimensional (3D) ordered structure. The model is qualitatively different from the widely accepted surface reconstruction and dimerization-induced ordering models that strictly speaking explain only the in-plane 2D patterns. Here, we show that the already ordered substrate will affect the reconstruction of the growth front with respect to the substrate to ensure a correct stacking of the individual 2D ordered layers into the observed 3D lattice.

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PubMed2002

Effects of hydrogen on the electronic properties of dilute GaAsN alloys.

Nitrogen has profound effects on the electronic structure of GaAs, as only a few percent of N can drastically lower the band gap. It is, however, not recognized that the same amount of N can also qualitatively alter the electronic behavior of hydrogen: First-principles calculations reveal that, in GaAsN, a H atom bonds to N and can act as a donor in its own right, whereas in GaAs and GaN, H is amphoteric, causing passivation instead. At high Fermi energy and H concentration, a N complex with two H was found to have lower energy than the single-H configuration. By removing the effect of N, this electrically inactive complex restores the gap of GaAs.

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PubMed2002

Strain-driven mesoscopic reconstruction of the As/Ge(111) surface.

Periodic arrays of large hexagonal tiles (up to 170 A in size) are observed on As/Ge(111) surfaces. First-principles total energy calculations combined with scanning tunneling microscopy reveal a (5-7-5)-ringed structure for the trenches that separate the tiles. We find that trenches form via an exothermic process. The calculated equilibrium trench spacing of approximately 104 A agrees with experiment. Comparison between first-principles calculations and continuum elasticity theory suggests that the observed mesoscopic reconstruction is driven entirely by long-range surface strain relaxation.

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PubMed2002

Chemical design of direct-gap light-emitting silicon.

Quantum confinement effect has been the dominant approach guiding the search for light-emitting silicon. By first-principles total energy calculations of Si delta-doped with oxygen layers, however, we show that this generally accepted mechanism is ineffective. Instead, a different mechanism is proposed based on defect engineering where the oxygen atoms chemically shift the valence band edge of Si away from the zone center, resulting in the desired optical functionality. Our calculation suggests new design principles for light-emitting silicon as well as providing the microscopic origin for the observed strong luminescence and band gap increase in the SiO(001) multi-delta-layers.

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PubMed2002

Hydrogen vibration modes in GaP:N: the pivotal role of nitrogen in stabilizing the H(2)(*) complex.

Atomic structures of N-related hydrogen complexes in GaP:N are calculated from first principles. As the more electronegative N bonds H stronger than P, it stabilizes the H(2)(*) complex that is otherwise unstable against the formation of an H2 molecule. This provides the first theoretical proof that H(2)(*) can be stable in a III-V semiconductor. The previously proposed H-N-H dihydride model is found to be unstable against spontaneously transforming into H(2)(*), which involves only monohydrides, H-N and H-Ga. The calculated local vibrational frequencies and isotope shifts are in good agreement with experiment.

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