Design of shallow acceptors in ZnO through compensated donor-acceptor complexes: A density functional calculation

The intrinsic large electronegativity of O 2p character of the valence-band maximum (VBM) of ZnO renders it extremely difficult to be doped p type. We show from density functional calculation that such VBM characteristic can be altered by compensated donor-acceptor pairs, thus improve the p-type dopability. By incorporating (Ti+C) or (Zr+C) into ZnO simultaneously, a fully occupied impurity band that has the C 2p character is created above the VBM of host ZnO. Subsequent doping by N in ZnO: (Ti+C) and ZnO: (Zr+C) lead to the acceptor ionization energies of 0.18 and 0.13 eV, respectively, which is about 200 meV lower than it is in pure ZnO.

Quantum mechanical simulation of nanosized metal-oxide-semiconductor field-effect transistor using empirical pseudopotentials: A comparison for charge density occupation methods

The atomistic pseudopotential quantum mechanical calculations are used to study the transport in million atom nanosized metal-oxide-semiconductor field-effect transistors. In the charge self-consistent calculation, the quantum mechanical eigenstates of closed systems instead of scattering states of open systems are calculated. The question of how to use these eigenstates to simulate a nonequilibrium system, and how to calculate the electric currents, is addressed. Two methods to occupy the electron eigenstates to yield the charge density in a nonequilibrium condition are tested and compared. One is a partition method and another is a quasi-Fermi level method. Two methods are also used to evaluate the current: one uses the ballistic and tunneling current approximation, another uses the drift-diffusion method. (C) 2009 American Institute of Physics. [doi:10.1063/1.3248262]

Photoluminescence of Charged Low-Density InAs/GaAs Quantum Dots

We obtain low-density charged InAs quantum dots with an emission wavelength below 1 mu m using a low InAs growth rate. The quantum dots have a bimodal size distribution with an emission wavelength of around 1340 nm and 1000 nm, respectively. We observe the photoluminescence of the singly charged exciton in the modulation doped quantum dots in 77 K.

Quantum master equation scheme of time-dependent density functional theory to time-dependent transport in nanoelectronic devices

In this work a practical scheme is developed for the first-principles study of time-dependent quantum transport. The basic idea is to combine the transport master equation with the well-known time-dependent density functional theory. The key ingredients of this paper include (i) the partitioning-free initial condition and the consideration of the time-dependent bias voltages which base our treatment on the Runge-Gross existence theorem; (ii) the non-Markovian master equation for the reduced (many-body) central system (i.e., the device); and (iii) the construction of Kohn-Sham master equations for the reduced single-particle density matrix, where a number of auxiliary functions are introduced and their equations of motion (EOMs) are established based on the technique of spectral decomposition. As a result, starting with a well-defined initial state, the time-dependent transport current can be calculated simultaneously along with the propagation of the Kohn-Sham master equation and the EOMs of the auxiliary functions.

Strain-induced anodization of SiGe/Si multiple layers to form high density SiGe/Si heterogeneous nanorods

Nation Natural Science Foundation of China 50672079 60676027 60837001 60776007; National Basic Research Program of China (973 Program) 2007CB613404; China-MOST International Sci & Tech Cooperation and Exchange 2008DFA51230

Broadband external cavity tunable quantum dot lasers with low injection current density

Broadband grating-coupled external cavity laser, based on InAs/GaAs quantum dots, is achieved. The device has a wavelength tuning range from 1141.6 nm to 1251.7 nm under a low continuous-wave injection current density (458 A/cm(2)). The tunable bandwidth covers consecutively the light emissions from both the ground state and the 1st excited state of quantum dots. The effects of cavity length and antireflection facet coating on device performance are studied. It is shown that antireflection facet coating expands the tuning bandwidth up to similar to 150 nm, accompanied by an evident increase in threshold current density, which is attributed to the reduced interaction between the light field and the quantum dots in the active region of the device.

Fermi-Level Pinning at Metal/High-k Interface Influenced by Electron State Density of Metal Gate

The Fermi-level pinning (FLP) at the metal/high-k interface and its dependence on the electron state density of the metal gate are investigated. It is found that the FLP is largely determined by the distortion of the vacuum level of the metal which is quantitatively ruled by the electron state density of the metal. The physical origin of the vacuum level distortion of the metal is attributed to an image charge of the interface charge in the metal. Such results indicate that the effective work function of the metal/high-k stack is also governed by the electron state density of the metal.

Surface Initiated Polymerization from Substrates of Low Initiator Density and Its Applications in Biosensors

Surface initiated polymerization (SIP) has become an attractive method for tailoring physical and chemical properties of surfaces for a broad range of applications. Most of those application relied on the merit of a high density coating. In this study we explored a long overlooked field of SIP. SIP from substrates of low initiator density. We combined ellipsometry with AFM to investigate the effect of initiatior density and polymerization time on the morphology of polymer coatings. In addition, we carefully adjusted the nanoscale separation of polymer chains to achieve a balance between nonfouling and immobilization capacities. We further tested the performance of those coating on various biosensors, such as quartz crystal microbalance, surface plasmon resonance, and protein microarrays. The optimized matrices enhanced the performance of those biosensors. This report shall encourage researches to explore new frontiers in SIP that go beyond polymer brushes.

EPITAXIAL CRYSTALLIZATION OF HIGH-DENSITY POLYETHYLENE ON POLYPROPYLENE IN SOLUTION-CAST FILMS

Epitaxial crystallization of high-density polyethylene (HDPE) on isotactic polypropylene (iPP) in solution-cast films has been investigated by electron microscopy. The specimen-tilt technique of electron microscopy has been used to study the structural relationship between HDPE and iPP crystals. HDPE exhibits different crystalline morphologies in the two basic types of iPP spherulite textures, cross-hatched and lathlike regions. In the former, the crystallographic c axis of HDPE lamellae is in the film plane, while in the latter, the c axis of HDPE crystallites is at an angle of about 50-degrees with the normal of the film. In both structural regions of iPP, however, the contact planes of epitaxial growth are (0 1 0) for iPP and (1 0 0) for HDPE.

中国特有针叶树种对气候变化的敏感性研究

About 214 trees in 9 sampling sites, representing 5 endemic conifer species, were collected from the western Sichuan Province and eastern Qinghai Province, China. In this study, structure we try to investigate tree-ring sensitivity to climate in order to obtain primary information of reconstructing past climate from the trees in this region. All the 5 species present distinct ring boundaries ^ few ABS(absent rings) and available for cross-dating,which are all past the test by program COFECHA. Statistics for all the 8 tree-ring width residual chronologies present significant inter-correlation between series and high values of mean sensitivity. As well as the maximum latewood density of Picea crassifolia Kom and Pinus densata Mast. These results indicate usefulness of these chronologies for dendrochronological studies. Pearson correlation analyses were applied to provide a basic estimate of the causal relationships between tree-ring width and climate factors. We found some significant relationships between tree-ring width> maximum density and temperature as well as precipitation. Especially, there is high correlation between the maximum density of the Picea crassifolia Kom and the index of moisture, the ratio of precipitation and temperature, which can indicate well the climate; however the higher correlation can be see between the maximum density of Pinus densata Mast and the total temperature from June to September. Regardless of tree species, chronologies in our study region presented accordant variations of which may reveal strong common climate signal. Thus these chronologies are shown to be dependable for building tree-ring network in the nearly future. However, there are limitations in this study, only monthly mean of temperature and precipitation were available. Also, for this typical subtropical mountain system, meteorological stations are usually located in valley and biased to represent moisture conditions on the slopes. Thus the estimation of precipitation both in temporal and spatial domain was rather restricted. Further study, such as wood anatomy, physiology and densitometry, are needed for better understanding the environmental and climatic history in this area.

Atomic layer deposition of copper – study through density functional theory

The wonder of the last century has been the rapid development in technology. One of the sectors that it has touched immensely is the electronic industry. There has been exponential development in the field and scientists are pushing new horizons. There is an increased dependence in technology for every individual from different strata in the society. Atomic Layer Deposition (ALD) is a unique technique for growing thin films. It is widely used in the semiconductor industry. Films as thin as few nanometers can be deposited using this technique. Although this process has been explored for a variety of oxides, sulphides and nitrides, a proper method for deposition of many metals is missing. Metals are often used in the semiconductor industry and hence are of significant importance. A deficiency in understanding the basic chemistry at the nanoscale for possible reactions has delayed the improvement in metal ALD. In this thesis, we study the intrinsic chemistry involved for Cu ALD. This work reports computational study using Density Functional Theory as implemented in TURBOMOLE program. Both the gas phase and surface reactions are studied in most of the cases. The merits and demerits of a promising transmetallation reaction have been evaluated at the beginning of the study. Further improvements in the structure of precursors and coreagent have been proposed. This has led to the proposal of metallocenes as co-reagents and Cu(I) carbene compounds as new set of precursors. A three step process for Cu ALD that generates ligand free Cu layer after every ALD pulse has also been studied. Although the chemistry has been studied under the umbrella of Cu ALD the basic principles hold true for ALD of other metals (e.g. Co, Ni, Fe ) and also for other branches of science like thin film deposition other than ALD, electrochemical reactions, etc.

THE DISTRIBUTION AND POPULATION REGULATION OF THE WOOD MOUSE APODEMUS-SYLVATICUS ON FIELD BOUNDARIES OF PASTORAL FARMLAND

1. The population characteristics and distribution of wood mice Apodemus sylvaticus (L.) were investigated along field margins of farmland dominated by grass production. 2. Turnover, sex ratio, breeding season, spatial density dependence and density dependence in reproductive activity indicated that the population ecology of A. sylvaticus is consistent in different habitats in the same geographical region. 3. Spatial variation in the abundance of A.sylvaticus was related negatively to percentage of land under pasture and distance from woodland and positively related to variables associated with food supply and cover. 4. Variation in numbers of overwintered mice at the start of the breeding season was related more closely to breeding opportunity than to environmental factors. This was particularly so in males. 5. The association of overwintered male and female A. sylvaticus remained evident in the later half of the breeding season. Young males and females of the year, however, were distributed more with respect to physical and biological features than towards adults or reproductive opportunity. 6. A. sylvaticus is an important species of field margins, even where these are poorly developed and agriculture is pastoral rather than arable. Further studies of this species in a wider range of agricultural systems are desirable.

INTRAPOPULATION VARIATION IN THE DIET OF THE WOOD MOUSE APODEMUS-SYLVATICUS

Variation in the diet of wood mice, Apodemus sylvaticus, was investigated in two contrasting habitats, deciduous and coniferous woodland, over 26 months and in 10 additional sites trapped during winter. Stomach contents were categorized as seed, fruit, green plant, root and animal material. Diet was evaluated using the percentage occurrence of each food type. Age and sex differences in diet occurred infrequently. Seed predominated throughout but was especially prevalent in autumn and winter. There was a peak in the incidence of animal material in the spring and early summer. Animal food was generally more frequent in mice caught in conifer plantations than in deciduous woodland during the longer-term study. Further, mice from the additional coniferous habitats had greater percentage occurrence of animal food than those from the additional deciduous sites. There was a negative, non-linear association between relative population size and diet in these winter samples. This suggests that spatial variation in numbers of A. sylvaticus is dictated by food availability and density is locally food limited.

Relationship between electrical resistivity and basic geotechnical parameters for marine clays

Recently, considerable efforts have been made in the attempt to map quick clay areas using electrical resistivity measurements. However there is a lack of understanding regarding which soil parameters control the measured resistivity values. To address this issue, inverted resistivity values from 15 marine clay sites in Norway have been compared with basic geotechnical index properties. It was found that the resistivity value is strongly controlled by the salt content of the pore fluid. Resistivity decreases rapidly with increasing salt content. There is also a relatively clear trend of decreasing resistivity with increasing clay content and plasticity index. Resistivity values become very low (˜5 O·m) for high clay content (>50%), medium- to high-plasticity (Ip ˜ 20%) materials with salt content values greater than about 8 g/L (or corresponding remoulded shear strength values greater than 4 kPa). For the range of values studied, there is poor correlation between resistivity and bulk density and between resistivity and water content. The data studied suggest that the range of resistivity values corresponding to quick clay is 10 to 100 O·m, which is consistent with other published limits. A comparison is made between two-dimensional electrical resistivity tomography (ERT) and resistivity cone penetration test (RCPTU) data for two of the sites and the two sets of data show similar trends and values irrespective of scale effect.

The dynamics of murid gammaherpesvirus 4 within wild, sympatric populations of bank voles and wood mice

Murid gammaherpesvirus 4 (MuHV-4) is widely used as a small animal model for understanding gammaherpesvirus infections in man. However, there have been no epidemiological studies of the virus in wild populations of small mammals. As MuHV-4 both infects cells associated with the respiratory and immune systems and attempts to evade immune control via various molecular mechanisms, infection may reduce immunocompetence with potentially serious fitness consequences for individuals. Here we report a longitudinal study of antibody to MuHV-4 in a mixed assemblage of bank voles (Clethrionomys glareolus) and wood mice (Apodemus sylvaticus) in the UK. The study was conducted between April 2001 and March 2004. Seroprevalence was higher in wood mice than bank voles, supporting earlier work that suggested wood mice were the major host even though the virus was originally isolated from a bank vole. Analyses of both the probability of having antibodies and the probability of initial seroconversion indicated no clear seasonal pattern or relationship with host density. Instead, infection risk was most closely associated with individual characteristics, with heavier males having the highest risk. This may reflect individual variation in susceptibility, potentially related to variability in the ability to mount an effective immune response.