Adsorption of benzene on Si(100) from first principles

Adsorption of benzene on the Si(100) surface is studied from first principles. We find that the most stable configuration is a tetra-$\sigma$-bonded structure characterized by one C-C double bond and four C-Si bonds. A similar structure, obtained by rotating the benzene molecule by 90 degrees, lies slightly higher in energy. However, rather narrow wells on the potential energy surface characterize these adsorption configurations. A benzene molecule impinging on the Si surface is most likely to be adsorbed in one of three different di-$\sigma$-bonded, metastable structures, characterized by two C-Si bonds, and eventually converts into the lowest-energy configurations. These results are consistent with recent experiments.Comment: 4 pages, RevTex, 2 PostScript gzipped figure

Spontaneous magnetization of aluminum nanowires deposited on the NaCl(100) surface

We investigate electronic structures of Al quantum wires, both unsupported and supported on the (100) NaCl surface, using the density-functional theory. We confirm that unsupported nanowires, constrained to be linear, show magnetization when elongated beyond the equilibrium length. Allowing ions to relax, the wires deform to zig-zag structures with lower magnetization but no dimerization occurs. When an Al wire is deposited on the NaCl surface, a zig-zag geometry emerges again. The magnetization changes moderately from that for the corresponding unsupported wire. We analyse the findings using electron band structures and simple model wires.Comment: submitted to PHys. Rev.

Silicon Atomic Quantum Dots Enable Beyond-CMOS Electronics

We review our recent efforts in building atom-scale quantum-dot cellular automata circuits on a silicon surface. Our building block consists of silicon dangling bond on a H-Si(001) surface, which has been shown to act as a quantum dot. First the fabrication, experimental imaging, and charging character of the dangling bond are discussed. We then show how precise assemblies of such dots can be created to form artificial molecules. Such complex structures can be used as systems with custom optical properties, circuit elements for quantum-dot cellular automata, and quantum computing. Considerations on macro-to-atom connections are discussed.Comment: 28 pages, 19 figure

Electronic Transport in a Three-dimensional Network of 1-D Bismuth Quantum Wires

The resistance R of a high density network of 6 nm diameter Bi wires in porous Vycor glass is studied in order to observe its expected semiconductor behavior. R increases from 300 K down to 0.3 K. Below 4 K, where R varies approximately as ln(1/T), the order-of-magnitude of the resistance rise, as well as the behavior of the magnetoresistance are consistent with localization and electron-electron interaction theories of a one-dimensional disordered conductor in the presence of strong spin-orbit scattering. We show that this behaviour and the surface-enhanced carrier density may mask the proposed semimetal-to-semiconductor transition for quantum Bi wires.Comment: 19 pages total, 4 figures; accepted for publication in Phys. Rev.

STM and HREELS investigation of gas phase silanization on hydroxylated Si(100)

The gas phase anhydrous reaction of glycidoxypropyldimethylethoxysilane (GPDMES) with a model hydroxylated surface has been investigated using high-resolution electron energy loss spectroscopy (HREELS) and scanning tunneling microscopy (STM).Water dissociation on the clean reconstructed (2 71)-Si(100) surface was used to create an atomicallyflat surface with ~0.5 MLof hydroxyl groups. Exposure of this surface to GPDMES at room temperature under vacuum was found to lead to formation of covalent Si\u2013O\u2013Si bonds although high exposures (6 7108 L) were required for saturation. STM images at the early stages of reaction indicate that the reaction occurs randomly on the surface with no apparent clustering. The STM images together with semiempirical (AM1) calculations provide evidence for hydrogen bonding interactions between the oxygen atoms in the molecule and surface hydroxyl groups at low coverage.Peer reviewed: YesNRC publication: N

Modulation of flat-band voltage on H-terminated silicon-on-insulator pseudo-metal-oxide-semiconductor field effect transistors by adsorption and reaction events

Accumulation mode pseudo-MOSFETs formed on hydrogen terminated silicon-on-insulator (SOI-H) were used to probe molecular adsorption and reaction events. Current-voltage characteristics of such n-channel devices are found to be sensitive to the environment, with the accumulation threshold voltage, or flat-band voltage, exhibiting large reversible changes upon cycling between ambient atmosphere, high vacuum ( 6410-5 Torr), and exposure to water and pyridine vapor at pressures in the Torr range. The field-effect mobility is found to be comparatively less affected through these transitions. Oxidation of the H-terminated surface in ambient conditions leads to irreversible shifts in both the flat-band voltage and the field-effect mobility. A photochemical gas phase reaction with decene is used to form a decyl monolayer on the SOI(100)-H surface. Formation of this monolayer is found to result in a relatively small shift of the threshold voltage and only a slight degradation of the field effect mobility, suggesting that alkyl monolayer dielectrics formed in this way could function as good passivating dielectrics in field effect sensing applications. \ua9 2011 American Institute of Physics.Peer reviewed: YesNRC publication: Ye

Chemical and thermal stability of titanium disilicide contacts on silicon

The suitability of titanium disilicide (TiSi2) contacts for use in electronic transport measurements on chemically modi\ufb01ed Si~100! and Si~111! surfaces prepared in ultrahigh vacuum ~UHV! or via wet chemical approaches has been examined. Rapid thermal annealing at 900 \ub0C of patterned Ti lines was used to produce the C54 phase of TiSi2. Atomic force microscopy, UHV scanning tunneling microscopy, and resistivity measurements were used to characterize the TiSi2 /Si system through different stages of the disilicide formation and subsequent high temperature annealing or wet chemical cleaning and etching. The contacts were found to maintain their integrity after annealing up to 1200 \ub0C or 10 min etching in 40% ammonium \ufb02uoride (NH4F). Under these preparation conditions, the silicon surface in the immediate vicinity of the TiSi2 interface remains free from major defects, thus making titanium disilicide a particularly suitable material for constructing platforms for measurements of electrical transport of silicon surfaces as well as nanostructures fabricated on these surfaces.Peer reviewed: YesNRC publication: Ye

Work function of doped zinc oxide films deposited by ALD

Al-doped ZnO (AZO) is a promising earth-abundant alternative to Sn-doped In2O3 (ITO) as an n-type transparent conductor for electronic and photovoltaic devices. We have deposited AZO films with resistivities as low as 1.1 × 10-3 ω·cm by atomic layer deposition (ALD) using trimethylaluminum (TMA), diethylzinc (DEZ), and water at 200 °C. The work functions of the films were measured using a scanning Kelvin probe (sKP) to investigate the role of aluminum concentration. The work function of AZO films prepared by two different ALD recipes were compared: a "Al-terminated" recipe and a "ZnO-terminated" recipe. As aluminum doping increases, the Al-terminated recipe produces films with a consistently higher work function than the ZnO-terminated recipe. The resistivity of the Al-terminated recipe films shows a minimum at a 1:16 Al:Zn atomic ratio and using a ZnO-terminated recipe, minimum resistivity was seen at 1:19. The film thicknesses were characterized by ellipsometry, chemical composition by EDX, and resistivity by a four-point probe