Highly transparent conductive Ga-doped zinc oxide (ZnO:Ga) has been deposited on 3 in.×4 in. Corning 7059 glass and other substrates using a high speed rotating disk reactor low pressure metal organic chemical vapor deposition system. Diethylzinc, oxygen, and triethylgallium were used as precursors. The films exhibit low resistivity, ∼2.6×10−4 Ω cm, high optical transparency (>85%) in the visible range, good adhesion, and are highly stable. The film properties were correlated with the growth conditions, including flow rate, temperature, pressure, and doping concentrations. The microstructural properties of the films, such as surface and interface morphology, crystallinity, and composition were studied using scanning electron microscopy, x-ray diffraction, and secondary ion mass spectroscopy. The resistivity and transmittance of the films were investigated by four-point probe measurements, photoluminescence spectroscopy, and optical absorption spectroscopy. In order to meet the needs for application to flat panel displays, the thermal stability of the Ga-doped ZnO films have been tested by a dc biased heater. The feasibility of film processing was also investigated through patterning and wet chemical etching.

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There are two key requirements for reliably simulating enzyme reactions: one is a reasonably accurate potential energy surface to describe the bond forming/breaking process as well as to adequately model the heterogeneous enzyme environment; the other is to perform extensive sampling since an enzyme system consists of at least thousands of atoms and its energy landscape is very complex. One attractive approach to meet both daunting tasks is Born-Oppenheimer ab initio QM/MM molecular dynamics simulation (aiQM/MM-MD) with umbrella sampling. In this chapter, we describe our recently developed pseudobond Q-Chem–Amber interface, which employs a combined electrostatic-mechanical embedding scheme with periodic boundary condition and the particle mesh Ewald method for long-range electrostatics interactions. In our implementation, Q-Chem and the sander module of Amber are combined at the source code level without using system calls, and all necessary data communications between QM and MM calculations are achieved via computer memory. We demonstrate the applicability of this pseudobond Q-Chem–Amber interface by presenting two examples, one reaction in aqueous solution and one enzyme reaction. Finally, we describe our established aiQM/MM-MD enzyme simulation protocol, which has been successfully applied to study more than a dozen enzymes.

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The influence of sintering temperature on the critical transition temperature T c and critical current density J c for the MgB 2 superconductor was investigated systematically with the observation of Raman scattering measurement and flux pinning force F p analysis. The enhanced E 2g mode in Raman spectra with increasing in situ sintering temperature shows gradual strengthening of the electron-phonon coupling in MgB 2 , which means that the crystals become more harmonic after higher temperature sintering. However, the crystal harmonicity is degraded for samples sintered at even higher temperature due to Mg deficiency. A possible explanation for the J c ͑H͒ performance, which is in accordance with the Raman spectroscopy observation and F p analysis, is the cooperation between the electron-phonon coupling in the E 2g mode and the flux pinning centers, mainly originating from the lattice distortion due to the different sintering temperatures.

The carriers’ behavior in neutral region (NTR) and space charged region (SCR) of Cu(In,Ga)Se2 thin film based solar cells has been investigated by temperature dependent photoluminescence (PL-T), electroluminescence (EL-T) and current-voltage (IV-T) from 10 to 300 K. PL-T spectra show that three kinds of defects, namely VSe, InCu and (InCu+VCu), are localized within the band gap of NTR and SCR of CIGS layer, corresponding to the energy levels of EC-0.08, EC-0.20 and EC-0.25 eV, respectively. The InCu and (InCu+VCu) deep level defects are non-radiative recombination centers at room temperature. The IV-T and EL-T analysis reveals that the injection modes of electrons from ZnO conduction band into Cu(In,Ga)Se2 layer are tunneling, thermally-excited tunneling and thermionic emission under 10-40, 60-160, and 180-300 K, respectively. At 10-160 K, the electrons tunnel into (InCu+VCu) and Vse defect levels in band gap of SCR and the drifting is involved in the emission bands at 0.96 and 1.07 eV, which is the direct evidence for a tunneling assisted recombination. At 180-300 K, the electrons are directly injected into the Cu(In,Ga)Se2 conduction band, and the emission of 1.13 eV are ascribed to the transitions from the conduction band to the valence band.

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