Thermodynamic model of hydrogen-induced silicon surface layer cleavage

A thermodynamic model of hydrogen-induced silicon surface layer splitting with the help of a bonded silicon wafer is proposed in this article. Wafer splitting is the result of lateral growth of hydrogen blisters in the entire hydrogen-implanted region during annealing. The blister growth rate depends on the effective activation energies of both hydrogen complex dissociation and hydrogen diffusion. The hydrogen blister radius was studied as a function of annealing time, annealing temperature, and implantation dose. The critical radius was obtained according to the Griffith energy condition. The time required for wafer splitting at the cut temperature was calculated in accordance with the growth of hydrogen blisters. (C) 2001 American Institute of Physics.

Optical spectra of CdSe nanocrystals under hydrostatic pressure

Optical spectra of CdSe nanocrystals are measured at room temperature under pressure ranging from 0 to 5.2 GPa. The exciton energies shift linearly with pressure below 5.2 GPa. The pressure coefficient is 27 meV GPa(-1) for small CdSe nanocrystals with the radius of 2.4 nm. With the approximation of a rigid-atomic pseudopotential, the pressure coefficients of the energy band are calculated. By using the hole effective-mass Hamiltonian for the semiconductors with wurtzite structure under various pressures, we study the exciton states and optical spectra for CdSe nanocrystals under hydrostatic pressure in detail. The intrinsic asymmetry of the hexagonal lattice structure and the effect of spin-orbit coupling on the hole states are investigated. The Coulomb interaction of the exciton states is also taken into account. It is found that the theoretical results are in good agreement with the experimental values.

A density-functional study of small titanium clusters

The atomic structures and electronic properties of small Ti-N (N=2-10) clusters have been studied by using the density-functional theory with a local spin density approximation. We find that the inner-shells (3s3p) of the titanium atom plays an important role in the formation of the small clusters. We have obtained the ground state of titanium clusters, Ti-7 is found to be a magic cluster, which is in good agreement with the experimental results. Starting with Ti-8 cluster some features of the electronic structure of the titanium bulk have been developed. The ionization potentials and magnetic moments for these small titanium clusters are also presented. (C) 2000 American Institute of Physics. [S0021- 9606(00)30544-X].

Hole levels and exciton states in CdS nanocrystals

We have studied the hole levels and exciton states in CdS nanocrystals by using the hole effective-mass Hamiltonian for wurtzite structure. It is found that the optically passive P-x state will become the ground hole state for small CdS quantum dots of radius less than 69 Angstrom. It suggests that the "dark exciton" would be more easily observed in the CdS quantum dots than that in CdSe quantum dots. The size dependence of the resonant Stokes shift is predicted for CdS quantum dots. Including the Coulomb interaction, exciton energies as functions of the dot radius are calculated and compared with experimental data.

Exciton states and optical spectra in CdSe nanocrystallite quantum dots

By using the hole effective-mass Hamiltonian for semiconductors with the wurtzite structure, we have studied the exciton states and optical spectra in CdSe nanocrystallite quantum dots. The intrinsic asymmetry of the hexagonal lattice structure and the effect of spin-orbital coupling (SOC) on the hole states are investigated. It is found that the strong SOC limit is a good approximation for hole states. The selection rules and oscillator strengths for optical transitions between the conduction- and valence-band states are obtained. The Coulomb interaction of exciton states is also taken into account. In order to identify the exciton states, we use the approximation of eliminating the coupling of Gamma(6)(X, Y) with Gamma(1)(Z) states. The results are found to account for most of the important features of the experimental photoluminescence excitation spectra of Norris ct nl. However, if the interaction between Gamma(6)(X, Y) and Gamma(1)(Z) states is ignored, the optically passive P-x state cannot become the ground hole state for small CdSe quantum dots of radius less than 30 Angstrom. It is suggested that the intrinsic asymmetry of the hexagonal lattice structure and the coupling of Gamma(6)(X,Y) with Gamma(1)(Z) states are important for understanding the "dark exciton" effect.

Spectral properties of a double-quantum-dot structure: A causal Green's function approach

Spectral properties of a double quantum dot (QD) structure are studied by a causal Green's function (GF) approach. The double QD system is modeled by an Anderson-type Hamiltonian in which both the intra- and interdot Coulomb interactions are taken into account. The GF's are derived by an equation-of-motion method and the real-space renormalization-group technique. The numerical results show that the average occupation number of electrons in the QD exhibits staircase features and the local density of states depends appreciably on the electron occupation of the dot.

Degenerate four-wave-mixing signals from dc- and ac-driven semiconductor superlattice

Within the one-dimensional tight-binding model;rnd chi-3 approximation, we have calculated four-wave-mixing (FWM) signals for a semiconductor superlattice in the presence of both static and high-frequency electric fields. When the exciton effect is negligible, the time-periodic field dynamically delocalizes the otherwise localized Wannier-Stark states, and accordingly quasienergy band structures are formed, and manifest in the FWM spectra as a series of equally separated continua. The width of each continuum is proportional to the joint width of the valence and conduction minibands and is independent of the Wannier-Stark index. The realistic homogeneous broadening blurs the continua into broad peaks, whose line shapes, far from the Lorentzian, vary with the delay time in the FWM spectra. The swinging range of the peaks is just the quasienergy bandwidth. The dynamical delocalization (DDL) also induces significant FWM signals well beyond the excitation energy window. When the Coulomb interaction is taken into account, the unequal spacing between the excitonic Wannier-Stark levels weakens the DDL effect, and the FWM spectrum is transformed into groups of discrete lines. Strikingly, the groups are evenly spaced by the ac field frequency, reflecting the characteristic of the quasienergy states. The homogeneous broadening again smears out the line structures, leading to the excitonic FWM spectra quite similar to those without the exciton effect. However, all these features predicted by the dynamical theory do not appear in a recent experiment [Phys. Rev. Lett. 79, 301 (1997)], in which, by using the static approximation the observed Wannier-Stark ladder with delay-time-dependent spacing in the FWM spectra is attributed to a temporally periodic dipole field, produced by the Bloch oscillation of electrons in real space. The contradiction between the dynamical theory and the experiments is discussed. In addition, our calculation indicates that the dynamical localization coherently enhances the time-integrated FWM signals. The feasibility of using such a technique to study the dynamical localization phenomena is shown. [S0163-1829(99)10607-6].

Suppression of sequential tunneling current by a perpendicular magnetic field in a three-barrier, two-well heterostructure

When an intersubband relaxation is involved in vertical transport in a tunneling heterostructure, the magnetic suppression of the intersubband LO or LA phonon scattering may also give rise to a noticeable depression of the resonant tunneling current, unrelated to the Coulomb correlation effect. The slowdown of the intersubband scattering rate makes fewer electrons able to tunnel resonantly between two adjacent quantum wells (QWs) in a three-barrier, two-well heterostructure. The influence of the magnetic field on the intersubband relaxation can be studied in an explicit way by a physical model based on the dynamics of carrier populations in the ground and excited subbands of the incident QW. (C) 1998 American Institute of Physics. [S0003-6951(98)00925-5].

Quantum-confined Stark effects of exciton states in V-shaped GaAs/AlxGa1-xAs quantum wires

Quantum-confined Stark effects are investigated theoretically in GaAs/AlxGa1-xAs quantum wires formed in V-grooved structures. The electronic structures of the V-shaped quantum wires are calculated within the effective mass envelope function theory in the presence of electric field. The binding energies of excitons are also studied by two-dimensional Fourier transformation and variational method. The blue Stark shifts are found when the electric field is applied in the growth direction. A possible mechanism in which the blueshifts of photoluminescence peaks are attributed to two factors, one factor comes from the asymmetric structure of quantum wire along the electric field and another factor arises from the electric-field-induced change of the Coulomb interaction. The numerical results are compared with the recent experiment measurement.

Spatially separated excitons in quantum-dot quantum well structures

In the framework of the effective-mass envelope-function theory, the electronic and optical properties of a spherical core-shell quantum-dot quantum well (QDQW) structure with one and two wells have been investigated. The results show that the energies of electron and hole states depend sensitively on the well thickness and core radius of quantum-dot quantum well structure. An interesting spatially separated characteristic of electron and hole in QDQW is found and enhanced significantly in the two-wells case. The normalized oscillator strength for the optical transition between the electron and hole states in QDQW exhibits a deep valley at some special well thickness. The Coulomb interaction between the electron and hole is also taken into account. [S0163-1829(98)02412-6].

Optical and electrical investigation of low dimensional self-assembled InAs quantum dot field effect transistors

Self-assembled InAs QD dot-in-a-well (DWELL) structures were grown on GaAs substrate by MBE system, and heterojunction modulation-doped field effect transistor (MODFET) was fabricated. The optical properties of the samples show that the photoluminescence of InAs/GaAs self-assembled quantum dot (SAQD) is at 1.265 mu m at 300 K. The temperature-dependence of the abnormal redshift of InAs SAQD wavelength with the increasing temperature was observed, which is closely related with the inhomogeneous size distribution of the InAs quantum dot. According to the electrical measurement, high electric field current-voltage characteristic of the MODFET device were obtained. The embedded InAs QD of the samples can be regard as scattering centers to the vicinity of the channel electrons. The transport property of the electrons in GaAs channel will be modulated by the QD due to the Coulomb interaction. It has been proposed that a MODFET embedded with InAs QDs presents a novel type of field effect photon detector.

Influence of interface modification on the performance of polymer/Bi2S3 nanorods bulk heterojunction solar cells

In this paper, bulk heterojunction photovoltaic devices based on the poly[2-methoxy-5-(3',7'-dimethyloctyloxy)- 1,4-phenylenevinylene] (MDMO-PPV):Bi2S3 nanorods hybrid material were present. To optimize the performance of the devices, the interface modification of the hybrid material that has a significant impact on the exciton dissociation efficiency was studied. An improvement in the device performance was achieved by modifying the Bi2S3 surface with a thin dye layer. Moreover, modifying the Bi2S3 surface with anthracene-9-carboxylic acid can enhance the performance further. Compared with the solar cells with Bi2S3 nanorods hybrid with the MDMO-PPV as the active layer, the anthracene-9carboxylic acid modified devices are better in performance, with the power conversion efficiency higher by about one order in magnitude.

用分子动力学模拟甲烷水合物热激法分解

用分子动力学模拟方法研究甲烷水合物热激法分解，系统地研究注入340 K液态水的结构Ⅰ型甲烷水合物的分解机理.模拟显示水合物表层水分子与高温液态水分子接触获得热能，分子运动激烈，摆脱水分子间的氢键束缚，笼状结构被破坏.甲烷分子获得热能从笼中挣脱，向外体系扩散.热能通过分子碰撞从外层传递给内层水分子，水合物逐层分解.对比注入277K液态水体系模拟结果，得出热激法促进水合物分解.

Molecular Dynamics Simulation on Characteristics of Decomposition of Methane Hydrate in the Presence of Hydrogen Peroxide Solution

In this work, the characteristics of the decomposition of methane hydrate Structure I (SI) in the presence of hydrogen peroxide solution is investigated using the molecular dynamics simulation. The mechanism of the transformation process from the solid hydrate to the liquid is analyzed with the effect of hydrogen peroxide (HP) solution. In addition, the effect of ethylene glycol (EG) with the same molar concentration with HP on the methane hydrate dissociation is also studied. The results illustrate that both HP and EG promote well the hydrate dissociation. The work provides the important reference value for the experimental investigation into the promotion effect of HP on the hydrate dissociation.

Experimental Investigation into the Production Behavior of Methane Hydrate in Porous Sediment with Hot Brine Stimulation

The gas production behavior from methane hydrate in porous sediment by injecting the brine with the salinity of 0−24 wt % and the temperature of −1 to 130 °C was investigated in a one-dimensional experimental apparatus. The results show that the gas production process consists of three periods: the free gas production, the hydrate dissociation, and the general gas reservoir production. The hydrate dissociation accompanies the temperature decrease with the injection of the brine (NaCl solution), and the dissociation duration is shortened with the increase of the salinity. With the injection of hot brine, instantaneous hydrate dissociation rate also increases with the increase of the salinity. However, while the NaCl concentration is beyond a certain value, the rate has no longer continued increasing. Thermal efficiency and energy ratio for the hydrate production can be enhanced by injecting hot brine, and the enhanced effectiveness is quite good with the injection of high salinity at lower temperature.