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Abstract Germanium (Ge) is an attractive material for Silicon (Si) compatible optoelectronics, but the nature of its indirect bandgap renders it an inefficient light emitter. Drawing inspiration from the significant expansion of Ge volume upon lithiation as a Lithium (Li) ion battery anode, here, we propose incorporating Li atoms into the Ge to cause lattice expansion to achieve the desired tensile strain for a transition from an indirect to a direct bandgap. Our first-principles calculations show that a minimal amount of 3 at.% Li can convert Ge from an indirect to a direct bandgap to possess a dipole transition matrix element comparable to that of typical direct bandgap semiconductors. To enhance compatibility with Si Complementary-Metal-Oxide-Semiconductors (CMOS) technology, we additionally suggest implanting noble gas atoms instead of Li atoms. We also demonstrate the tunability of the direct-bandgap emission wavelength through the manipulation of dopant concentration, enabling coverage of the mid-infrared to far-infrared spectrum. This Ge-based light-emitting approach presents exciting prospects for surpassing the physical limitations of Si technology in the field of photonics and calls for experimental proof-of-concept studies.

Abstract The hot carrier cooling occurs in most photoexcitation-induced phase transitions (PIPTs), but its role has often been neglected in many theoretical simulations as well as in proposed mechanisms. Here, by including the previously ignored hot carrier cooling in real-time time-dependent density functional theory (rt-TDDFT) simulations, we investigated the role of hot carrier cooling in PIPTs. Taking IrTe2 as an example, we reveal that the cooling of hot electrons from the higher energy levels of spatially extended states to the lower energy levels of the localized Ir–Ir dimer antibonding states strengthens remarkably the atomic driving forces and enhances atomic kinetic energy. These two factors combine to dissolute the Ir–Ir dimers on a timescale near the limit of atomic motions, thus initiating a deterministic kinetic phase transition. We further demonstrate that the subsequent cooling induces nonradiative recombination of photoexcited electrons and holes, leading to the ultrafast recovery of the Ir–Ir dimers observed experimentally. These findings provide a complete picture of the atomic dynamics in optically excited structural phase transitions.

The Dresselhaus and Rashba effects have traditionally been expected only in non-centrosymmetric systems but recent work has shown that they can exist in some centrosymmetric materials. Here the authors show that the so-called hidden Rashba effect originates from wavefunction segregation enforced by local symmetries.

Path-independent (PI) quantum control has recently been proposed to integrate quantum error correction and quantum control [W.-L. Ma, M. Zhang, Y. Wong, K. Noh, S. Rosenblum, P. Reinhold, R. J. Schoelkopf, and L. Jiang, Phys. Rev. Lett. 125, 110503 (2020)10.1103/PhysRevLett.125.110503], achieving fault-tolerant quantum gates against ancilla errors. Here we reveal the underlying algebraic structure of PI quantum control. The PI Hamiltonians and propagators turn out to lie in an algebra isomorphic to the ordinary matrix algebra, which we call the PI matrix algebra. The PI matrix algebra, defined on the Hilbert space of a composite system (including an ancilla system and a central system), is isomorphic to the matrix algebra defined on the Hilbert space of the ancilla system. By extending the PI matrix algebra to the Hilbert-Schmidt space of the composite system, we provide an exact and unifying condition for PI quantum control against ancilla noise.

The Landauer–Büttiker formula describes the electronic quantum transport in nanostructures and molecules. It will be numerically demanding for simulations of complex or large size systems due to, for example, matrix inversion calculations. Recently, the Chebyshev polynomial method has attracted intense interest in numerical simulations of quantum systems due to the high efficiency in parallelization because the only matrix operation it involves is just the product of sparse matrices and vectors. Much progress has been made on the Chebyshev polynomial representations of physical quantities for isolated or bulk quantum structures. Here, we present the Chebyshev polynomial method to the typical electronic scattering problem, the Landauer–Büttiker formula for the conductance of quantum transport in nanostructures. We first describe the full algorithm based on the standard bath kernel polynomial method (KPM). Then, we present two simple but efficient improvements. One of them has time consumption remarkably less than that of the direct matrix calculation without KPM. Some typical examples are also presented to illustrate the numerical effectiveness.

We theoretically investigate quantum transport properties of quantum anomalous Hall bilayers, with arbitrary ratio of lattice constants, i.e., with lattice mismatch. In the simplest case of ratio 1 (but with different model parameters in two layers), the inter-layer coupling results in resonant traversing between forward propagating waves in two layers. In the case of generic ratios, there is a quantized conductance plateau originated from two Chern numbers associated with two layers. However, the phase boundary of this quantization plateau consists of a fractal transitional region (instead of a clear transition line) of interpenetrating edge states (with quantized conductance) and bulk states (with unquantized conductance). We attribute these bulk states as mismatch induced in-gap bulk states. Different from in-gap localized states induced by random disorder, these in-gap bulk states are extended in the limit of vanishing random disorder. However, the detailed fine structure of this transitional region is sensitive to disorder, lattice structure, sample size, and even the configuration of leads connecting to it, due to the bulk and topologically trivial nature of these in-gap bulk states.

Si quantum dots (QDs) have a significant improvement in luminous efficiency compared with bulk Si, achieved by alleviating the forbiddance of no-phonon Γ – Γ radiative transition determined by the law of momentum conservation. Two divergent mechanisms have been proposed to account for the breakdown of momentum conservation in Si QDs, one is due to the space-confinement-induced spread of k -space wave functions associated with Heisenberg uncertainty principle Δ r · Δ k > 1/2, and the other is due to the interface-effect-induced intervalley mixing between indirect and direct bandgap states. Both mechanisms could cause a small overlap of the electron and hole wave functions in k -space and make vertical transitions allowed, which leads to the zero-phonon light emission. In this work, we unravel the hierarchical relationship between these two primary mechanisms in the process of zero-phonon light emission from indirect bandgap QDs, by performing semiempirical pseudopotential calculation including many-body interaction on the room-temperature luminescent properties of a series of Si, Ge, and Ge/Si core/shell QDs. We show that the space confinement mechanism is dominant in both Si and Ge indirect bandgap QDs, and the interface-induced intervalley coupling mechanism plays a minor role. While in Ge/Si core/shell QDs, the interface-induced intervalley coupling mechanism has a more pronounced contribution to enhanced light emission, implying one can further enhance light emission via engineering interface based on the intervalley coupling mechanism. Given this, we further engineer the Ge QD interface by bringing four motifs of Si/Ge multiple layers from previously inverse designed Si/Ge superlattices and core/shell nanowires for light emitters. We show that two out of four motifs always give rise to two orders of magnitude enhancement in light emission relative to the Ge and Si QDs. We demonstrate that the interface engineering can enhance light emission in indirect bandgap QDs substantially and regulate the intervalley coupling mechanism as the primary factor over the space confinement mechanism in breaking the momentum conservation law.

Upon heating, almost all zinc-blende (ZB) and diamond-like semiconductors undergo volume contraction at low temperature, i.e. negative thermal expansion (NTE), instead of commonly expected expansion. Specifically, CuCl has the largest NTE among these semiconductors with a coefficient comparable with the record value of ZrW _2 O _8 . So far, underlying physical mechanism remains ambiguous. Here, we present a systematic and quantitative study of the NTE in ZB and diamond-like semiconductors using first-principles calculations. We clarified that the material ionicity, which renders the softening of the bond-angle-bending and thus, the enhancement of excitation of the transverse acoustic (TA) phonon, is responsible for the NTE of ZB and diamond-like semiconductors. With the increase in the ionicity from the groups IV, III-V, IIB-VI to IB-VII ZB semiconductors, the coefficient of the maximum NTE increases due to the weakness in bond-rotation effect, which makes the relative motion between cation and anion transverse to the direction of the bond more feasible and the mode Grüneisen parameters of the TA modes more negative. Since CuCl has the highest ionicity among all ZB and diamond-like semiconductors, it is expected to have the largest NTE, in good agreement with the experimental observation. This understanding would be beneficial for tetrahedral materials with specific applications.

A mechanism to generate a spin-polarized current in a two-terminal zigzag silicene nanoribbon is predicted. When a weak local exchange field that is parallel to the surface of silicene is applied on one of edges of the silicene nanoribbon, a gap is opened in the corresponding edge states but another pair of gapless edge states with opposite spin are still protected by the time-reversal symmetry. Hence, a spin-polarized current can be induced in the gap opened by the local exchange field in this two-terminal system. What is important is that the spin-polarized current can be obtained even in the absence of Rashba spin–orbit coupling and in the case of the very weak exchange field. That is to say, the mechanism to generate the spin-polarized currents can be easily realized experimentally. We also find that the spin-polarized current is insensitive to weak disorder.

Global sensitivity analysis combined with quantitative high-throughput screening (GSA-qHTS) uses random starting points of the trajectories in mixture design, which may lead to potential contingency and a lack of representativeness. Moreover, a scenario in which all factor levels were at stimulatory effects was not considered, thereby hindering a comprehensive understanding of GSA-qHTS. Accordingly, this study innovatively introduced an optimised experimental design, uniform design (UD), to generate non-random and representative sample points with smaller uniformity deviation as starting points of multiple trajectories. By combining UD with the previously optimised one-factor-at-a-time (OAT) method, a novel mixture design method was developed (UD-OAT). The single toxicity tests showed that three pyridinium and five imidazolium ionic liquids (ILs) exerted stimulatory effects on Vibrio qinghaiensis sp.-Q67; thus, four stimulatory effective concentrations of each IL were selected as factor levels. The UD-OAT generated 108 mixture samples with equal frequency and without repetition. High-throughput microplate toxicity analysis revealed that all 108 mixtures exhibited inhibitory effects. Among these, type B mixtures exhibited increasing toxicities that subsequently decreased, unlike type C mixtures, which consistently increased over time. GSA successfully identified three of the eight ILs as important factors influencing the toxicities of the mixtures. When individual ILs produced stimulatory effects, mixtures containing two to three ILs exhibited either stimulatory effects or none. In contrast, mixtures containing five to eight ILs exhibited inhibitory effects, while those containing four ILs showed a transition from stimulatory to inhibitory effects. This study provides a novel mixture design method for studying mixture toxicity and fills the application gap of GSA-qHTS. The phenomenon of individuals being beneficial while mixtures can be harmful challenges traditional mixture risk assessments.

Screening and prioritizing research on frequently detected mixture systems in the environment is of great significance, as conducting toxicity testing on all mixtures is impractical. Therefore, the frequent itemset mining (FIM) was introduced and applied in this paper to identify variables that commonly co-occur in a dataset. Based on the dataset of the quaternary ammonium compounds (QACs) in the water environment, the four frequent QAC mixture systems with detection rate ≥ 35 % were found, including [BDMM]+Cl−-[BTMM]+Cl− (M1), [BDMM]+Cl−-[BHMM]+Cl− (M2), [BTMM]+Cl− -[BHMM]+Cl− (M3), and [BDMM]+Cl−-[BTMM]+Cl−-[BHMM]+Cl− (M4). [BDMM]+Cl−, [BTMM]+Cl−, and [BHMM]+Cl− are benzyl dodecyl dimethyl ammonium chloride, benzyl tetradecyl dimethyl ammonium chloride, and benzyl hexadecyl dimethyl ammonium chloride, respectively. Then, the toxicity of the representative mixture rays and components for the four frequently detected mixture systems was tested using Vibrio qinghaiensis sp.-Q67 (Q67) as a luminescent indicator organism at 0.25 and 12 h. The toxicity of the mixtures was predicted using concentration addition (CA) and independent action (IA) models. It was shown that both the components and the representative mixture rays for the four frequently detected mixture systems exhibited obvious acute and chronic toxicity to Q67, and their median effective concentrations (EC50) were below 7 mg/L. Both CA and IA models predicted the toxicity of the four mixture systems well. However, the CA model had a better predictive ability for the toxicity of the M3 and M4 mixtures than IA at 12 h.

Abstract Background To evaluate the effect of Hashimoto’s thyroiditis (HT) on dual-energy computed tomography (DECT) quantitative parameters of cervical lymph nodes (LNs) in patients with papillary thyroid cancer (PTC), and its effect on the diagnostic performance and threshold of DECT in preoperatively identifying metastatic cervical LNs. Methods A total of 479 LNs from 233 PTC patients were classified into four groups: HT+/LN+, HT+/LN−, HT−/LN + and HT−/LN − group. DECT quantitative parameters including iodine concentration (IC), normalized IC (NIC), effective atomic number (Zeff), and slope of the spectral Hounsfield unit curve (λHU) in the arterial phase (AP) and venous phase were compared. Receiver operating characteristic curve analyses were performed to evaluate DECT parameters’ diagnostic performance in differentiating metastatic from nonmetastatic LNs in the HT − and HT + groups. Results The HT+/LN + group exhibited lower values of DECT parameters than the HT−/LN + group (all p

Photoinduced phase transition (PIPT) is always treated as a coherent process, but ultrafast disordering in PIPT is observed in recent experiments. Utilizing the real-time timedependent density functional theory method, here we track the motion of individual vanadium (V) ions during PIPT in VO2 and uncover that their coherent or disordered dynamics can be manipulated by tuning the laser fluence.We find that the photoexcited holes generate a force on each V–V dimer to drive their collective coherent motion, in competing with the thermal-induced vibrations. If the laser fluence is so weak that the photoexcited hole density is too low to drive the phase transition alone, the PIPT is a disordered process due to the interference of thermal phonons. We also reveal that the photoexcited holes populated by the V–V dimerized bonding states will become saturated if the laser fluence is too strong, limiting the timescale of photoinduced phase transition. [ABSTRACT FROM AUTHOR]

A fully three-dimensional (3-D) atomistic quantum mechanical simulation is presented for examining the random dopant-induced effects in nanometer metal-oxide-semiconductor field-effect transistors (MOSFETs). Results suggest an increase in the threshold fluctuation and a decline in threshold lowering due to quantum mechanical effects.

The equilibrium and nonequilibrium electronic transports through a double quantum dot coupled to leads in a symmetrical parallel configurations was studied in the presence of both the inter- and the intradot Coulomb interactions. A zero-bias maximum of the differential conductance induced by the interdot interaction was found and due to the presence of the interdot interaction, the local density of states peaks around the dot levels are split.

The valence energy subbands and optical transitions of the InAs/GaAs quantum ring are calculated by using a four-band valence band model that can also be used to calculate the hole states of quantum wells, quantum wires, and quantum dots. The calculations show that the effect of the difference between effective masses of holes in different materials on the valence subband structures is significant.

The electronic band structure and optical gain of GaNxBiyAs1-x-/GaAs pyramidal quantum dots (QDs) are investigated using the 16-band k · p model with constant strain. The optical gain is calculated taking both homogeneous and inhomogeneous broadenings into consideration. The effective band gap falls as we increase the composition of nitrogen (N) and bismuth (Bi) and with an appropriate choice of composition we can tune the emission wavelength to span within 1.3 μm-1.55μ lm, for device application in fiber technology. The extent of this red shift is more profound in QDs compared with bulk material due to quantum confinement. Other factors affecting the emission characteristics include virtual crystal, strain profile, band anticrossing (BAC), and valence band anticrossing (VBAC). The strain profile has a profound impact on the electronic structure, specially the valence band of QDs, which can be determined using the composition distribution of wave functions. All these factors eventually affect the optical gain spectrum. With an increase in QD size, we observe a red shift in the emission energy and emergence of secondary peaks owing to transitions or greater energy compared with the fundamental transition. [ABSTRACT FROM AUTHOR]

Quorum sensing inhibitors (QSIs), as a kind of ideal antibiotic substitutes, have been recommended to be used in combination with traditional antibiotics in medical and aquaculture fields. Due to the co-existence of QSIs and antibiotics in environmental media, it is necessary to evaluate their joint risk. However, there is little information about the acute toxicity of mixtures for QSIs and antibiotics. In this study, 10 QSIs and 3 sulfonamides (SAs, as the representatives for traditional antibiotics) were selected as the test chemicals, and their acute toxic effects were determined using the bioluminescence of Aliivibrio fischeri (A. fischeri) as the endpoint. The results indicated that SAs and QSIs all induced S-shaped dose-responses in A. fischeri bioluminescence. Furthermore, SAs possessed greater acute toxicity than QSIs, and luciferase (Luc) might be the target protein of test chemicals. Based on the median effective concentration (EC50) for each test chemical, QSI-SA mixtures were designed according to equitoxic (EC50(QSI):EC50(SA) = 1:1) and non-equitoxic ratios (EC50(QSI):EC50(SA) = 1:10, 1:5, 1:0.2, and 1:0.1). It could be observed that with the increase of QSI proportion, the acute toxicity of QSI-SA mixtures enhanced while the corresponding TU values decreased. Furthermore, QSIs contributed more to the acute toxicity of test binary mixtures. The joint toxic actions of QSIs and SAs were synergism for 23 mixtures, antagonism for 12 mixtures, and addition for 1 mixture. Quantitative structure–activity relationship (QSAR) models for the acute toxicity QSIs, SAs, and their binary mixtures were then constructed based on the lowest CDOCKER interaction energy (Ebind-Luc) between Luc and each chemical and the component proportion in the mixture. These models exhibited good robustness and predictive ability in evaluating the toxicity data and joint toxic actions of QSIs and SAs. This study provides reference data and applicable QSAR models for the environmental risk assessment of QSIs, and gives a new perspective for exploring the joint effects of QSI-antibiotic mixtures.

The transmission of electrons through a hierarchical self-assembly of GaAs/AlxGa1-xAs quantum dots is calculated using the coupled-channel recursion method. The results reveal that the number of conductance peaks does not change when the barrier widths change, but the intensities decrease as the barrier widths increase.

Considering the difference of energy bands in graphene and silicene, we put forward a new model of the graphene-silicene-graphene (GSG) heterojunction. In the GSG, we study the valley polarization properties in a zigzag nanoribbon in the presence of an external electric field. We find the energy range associated with the bulk gap of silicene has a valley polarization more than 95%. Under the protection of the topological edge states of the silicene, the valley polarization remains even the small non-magnetic disorder is introduced. These results have certain practical significance in applications for future valley valve. [ABSTRACT FROM AUTHOR]

We present a new empirical pseudopotential (EPM) calculation approach to simulate the million atom nanostructured semiconductor devices under potential bias using periodic boundary conditions. To treat the nonequilibrium condition, instead of directly calculating the scattering states from the source and drain, we calculate the stationary states by the linear combination of bulk band method and then decompose the stationary wave function into source and drain injecting scattering states according to an approximated top of the barrier splitting (TBS) scheme based on physical insight of ballistic and tunneling transports. The decomposed electronic scattering states are then occupied according to the source/drain Fermi-Levels to yield the occupied electron density which is then used to solve the potential, forming a self-consistent loop. The TBS is tested in a one-dimensional effective mass model by comparing with the direct scattering state calculation results. It is also tested in a three-dimensional 22 nm double gate ultra-thin-body field-effect transistor study, by comparing the TBS-EPM result with the nonequilibrium Green's function tight-binding result. We expected the TBS scheme will work whenever the potential in the barrier region is smoother than the wave function oscillations and it does not have local minimum, thus there is no multiple scattering as in a resonant tunneling diode, and when a three-dimensional problem can be represented as a quasi-one-dimensional problem, e.g., in a variable separation approximation. Using our approach, a million atom nonequilibrium nanostructure device can be simulated with EPM on a single processor computer. [ABSTRACT FROM AUTHOR]

Cupric iodide is a p-type semiconductor and has a large band gap. Doping of Mn, Co, and Ni are found to make γ-CuI ferromagnetic ground state, while Cr-doped and Fe-doped CuI systems are stabilized in antiferromagnetic configurations. The origins of the magnetic ordering are demonstrated successfully by the phenomenological band coupling model based on d-d level repulsions between the dopant ions. Furthermore, using a molecular-orbital bonding model, the electronic structures of the doped CuI are well understood. According to Heisenberg model, high-TC may be expected for CuI:Mn and CuI:Ni if there are no native defects or other impurities. [ABSTRACT FROM AUTHOR]

The ferroelectricity of rhombohedral PbTiO3 under uniaxial compression is investigated from first-principles study. Upon compression, the ferroelectricity decreases until a critical stress of -29 GPa and then increases with a further increase of the magnitude of the uniaxial compressive stress. We also find that uniaxial compression could enhance piezoelectricity and that the maximum piezoelectric coefficient d33 occurs at σ33=-49 GPa, which supports the experimentally observed piezoelectric behavior in rhombohedral Pb(Mg1/3Nb2/3O3)-0.32PbTiO3 [Q. Wan, C. Chen, and Y. P. Shen, J. Appl. Phys. 98, 024103 (2005)]. Our calculated results show that the Pb, Ti, and O atoms have different contributions to the total polarization with increasing the magnitude of uniaxial compressive stress, and that when -σ33>55 GPa, the Ti atoms no longer have contributions to the polarization, which leads to the changes of ferroelectricity and piezoelectricity. [ABSTRACT FROM AUTHOR]

The Stark effect on excitons in a bilayer system is investigated theoretically within the framework of the effective-mass approximation. The calculations indicate that the energy of the excitons decreases as the value of the in-plane electric field F increases at a fixed value of the distance d between the layers. However, the energy of the excitons increases with d at a fixed value of F. In particular, it increases linearly at small values of d but increases as 1/d at large values. Therefore, it can be concluded that excitons in a bilayer system have a small binding energy equal to the absolute value of the excitonic energy at large d or small F. In addition, the radiative lifetime of heavy-hole excitons in this system is calculated and is found to be short at small values of both F and d. The radiative lifetime of heavy-hole excitons in a bilayer system can be increased by two orders by an in-plane electric field of 2 kV/cm when d is twice the excitonic Rydberg. [ABSTRACT FROM AUTHOR]

We have studied the current–voltage properties of a double quantum dot (DQD) connected by leads in arrangements that vary from series to symmetrical parallel configurations, in the presence of strong intradot Coulomb interaction. The influences of the connecting configurations and the difference between dot levels on the magnitude and symmetry of the total current are examined. We find that the connecting configurations of the dots can determine the number of the current paths and in turn determine the magnitude of the current, while the coupling strengths between the dots and the leads together with the difference of dot levels determine the current–voltage symmetry. The negative differential conductance observed in serial DQD can be explained in terms of the reduction of the current paths. [ABSTRACT FROM AUTHOR]

We have studied the single-electron and two-electron vertically assembled quantum disks in an axial magnetic field using the effective mass approximation. The electron interaction is treated accurately by the direct diagonalization of the Hamiltonian matrix. We calculate the six energy levels of the single-electron quantum disks and the two lowest energy levels of the two-electron quantum disks in an axial magnetic field. The change of the magnetic field strongly modifies the electronic structures as an effective potential, leading to the splitting of the levels and the crossings between the levels. The effect of the vertical alignment on the electronic structures is discussed. It is demonstrated that the switching of the ground-state spin exists between S=0 and S=1. The energy difference ΔE between the lowest S=0 and S=1 states is shown as a function of the axial magnetic field. It is also found that the variation of the energy difference between the lowest S=0 and S=1 states in the strong-B S=0 state is fairly linear. Our results provide a possible realization for a qubit to be fabricated by current growth techniques. [ABSTRACT FROM AUTHOR]

The laterally confining potential of quantum dots (QDs) fabricated in semiconductor heterostructures is approximated by an elliptical two-dimensional harmonic-oscillator well or a bowl-like circular well. The energy spectrum of two interacting electrons in these potentials is calculated in the effective-mass approximation as a function of dot size and characteristic frequency of the confining potential by the exact diagonalization method. Energy level crossover is displayed according to the ratio of the characteristic frequencies of the elliptical confinement potential along the y axis and that along the x axis. Investigating the rovibrational spectrum with pair-correlation function and conditional probability distribution, we could see the violation of circular symmetry. However, there are still some symmetries left in the elliptical QDs. When the QDs are confined by a “bowl-like” potential, the removal of the degeneracy in the energy levels of QDs is found. The distribution of energy levels is different for the different heights of the barriers. © 2003 American Institute of Physics. [ABSTRACT FROM AUTHOR]

The atomistic pseudopotential quantum mechanical calculations are used for analyzing the transport in million atom nanosized metal-oxide-semiconductor field-effect transistors. A partition method and a quasi-Fermi level method are the two methods to occupy the electron eigenstates to yield the charge density in a nonequilibrium condition that are tested and compared.

The electronic structure and magnetic coupling properties of rare-earth metals (Gd, Nd) doped ZnO are examined by using first-principles methods. For ZnO:Nd system, the ferromagnetism between Nd ions is enhanced by appropriate holes doping into the sample and the room-temperature ferromagnetism is achieved in the n-conducting ZnO:Nd sample.

The effective-mass theory is used for examining the electronic structure and exciton states of cylindrical ZnO nanorods. The exciton binding energies are increased by the dielectric mismatch and the optical transition rule is obtained when the small spin-orbit splitting of ZnO is neglected.

The electron-hole pair confined in a simplified infinite potential is considered and the low-lying excition states in a ZnO cylindrical nanodisk are calculated by using effective-mass theory. It is shown that the exciton radiative lifetime in a cylindrical nanodisk is of the order of tens of picoseconds, which is small when compared to the lifetime of bulk ZnO material.

First-principles methods are used for studying the mechanism of defect formation and electronic structures for 3d transition-metal impurities doped in silicon nanowires. The results have shown that the defect formation energies of Mn and Fe impurities are lower than those of V, Cr, and Co impurities in silicon nanowires.

The couplings between different energy band valleys in a metal-oxide-semiconductor field-effect transistor (MOSFET) device are examined by using self-consistent calculations of million-atom Schrodinger-Poisson equations. The system eigenstates derived from different bulk valleys is calculated separately and this has reduced the simulation time because the diagonalization of the Hamiltonian matrix scales as the third power of the total number of basis functions.

First-principles study is used for examining the ferroelectricity of rhombohedral PbTi[O.sub.3] under uniaxial compression. The results have shown that the Pb, Ti and O atoms have different contributions to the total polarization with increasing the magnitude of uniaxial compressive stress and that the Ti atoms no long have contributions to the polarization, leading to the changes of ferroelectricity and piezoelectricity.

The binding energy of a hydrogenic donor impurity in a rectangular parallelepiped-shaped quantum dot (QD) is examined in the framework of effective-ass envelope-function theory by using the plane wave basis. The results are very useful for the application of QDs in photoelectric and electronic devices.

The electron transport through an Aharonov-Bohm (AB) interferometer with a noninteracting quantum dot in each of its arms is analyzed. The results have shown that the conductance and the local density of states can become spin polarized by tuning the magnetic flux and the Rashba interaction strength, indicating that the electron spin can be manipulated by adjusting the Rashba spin-orbit strength and the structure parameters.

The electronic structure and binding energy of a hydrogenic impurity in a hierarchically self-assembled GaAs/[Al.sub.x][Ga.sub.1-x]As quantum dot (QD) in the framework of effective-mass envelope-function theory is calculated. Results reveal that all the impurity energy levels depend strongly on the GaAs QW width, a donor impurity in the QD has only one binding energy level except when the GaAs QW is large, and an acceptor impurity in the QD has two binding energy levels.

The research framework combining global sensitivity analysis (GSA) with quantitative high-throughput screening (qHTS), called GSA-qHTS, provides a potentially feasible way to screen for important factors that induce toxicities of complex mixtures. Despite its value, the mixture samples designed using the GSA-qHTS technique still have a shortage of unequal factor levels, which leads to an asymmetry in the importance of elementary effects (EEs). In this study, we developed a novel method for mixture design that enables equal frequency sampling of factor levels (called EFSFL) by optimizing both the trajectory number and the design and expansion of the starting points for the trajectory. The EFSFL has been successfully employed to design 168 mixtures of 13 factors (12 chemicals and time) that each have three levels. By means of high-throughput microplate toxicity analysis, the toxicity change rules of the mixtures are revealed. Based on EE analysis, the important factors affecting the toxicities of the mixtures are screened. It was found that erythromycin is the dominant factor and time is an important non-chemical factor in mixture toxicities. The mixtures can be classified into types A, B, and C mixtures according to their toxicities at 12 h, and all the types B and C mixtures contain erythromycin at the maximum concentration. The toxicities of the type B mixtures increase firstly over time (0.25 ∼ 9 h) and then decrease (12 h), while those of the type C mixtures consistently increase over time. Some type A mixtures produce stimulation that increases with time. With the present new approach to mixture design, the frequency of factor levels in mixture samples is equal. Consequently, the accuracy of screening important factors is improved based on the EE method, providing a new method for the study of mixture toxicity.

The single-electron and two-electron vertically assembled quantum disks are studied in an axial magnetic field using the effective mass approximation. The findings show that the variation of the energy difference between the lowest S=0 and S=1 states in the strong-B S=0 state is fairly linear.

The transmission through coupled quantum dots (CQDs) is calculated using the coupled-channel recursion method. The results show that the conductance peaks move to high energy as the CQDs radius decreases or the period increases.

The dephasing rate, time evolution of the quantum state of the electron in an InAs/GaAs quantum dot (QD), and the interaction of the two electrons located in different QDs is studied. The time evolution of the quantum mechanical state of an electron is calculated.

The transmission of electrons through a hierarchical self-assembly of GaAs/AlxGa1-xAs quantum dots (QDs) is calculated using the coupled-channel recursion method. Our results reveal that the number of conductance peaks does not change when the barrier widths change, but the intensities decrease as the barrier widths increase. The conductance peaks will shift towards low Fermi energies as the transverse width of GaAs QD increases, as the thickness of GaAs quantum well increases, or as the height of GaAs QDs decreases. Our calculated results may be useful in the application of QDs to photoelectric devices. [ABSTRACT FROM AUTHOR]

For persistent organic pollutants, a concern of environmental supervision, predicted no-effect concentrations (PNECs) are often used in ecological risk assessment, which is commonly derived from the hazardous concentration of 5% (HC5) of the species sensitivity distribution (SSD). To address the problem of a lack of toxicity data, the objectives of this study are to propose and apply two improvement ideas for SSD application, taking polycyclic aromatic hydrocarbons (PAHs) as an example: whether the chronic PNEC can be derived from the acute SSD curve; whether the PNEC may be calculated by HC10 to avoid solely statistical extrapolation. In this study, the acute SSD curves for eight PAHs and the chronic SSD curves for three PAHs were constructed. The quantity relationship of HC5s between the acute and chronic SSD curves was explored, and the value of the assessment factor when using HC10 to calculate PNEC was derived. The results showed that, for PAHs, the chronic PNEC can be estimated by multiplying the acute PNEC by 0.1, and the value of the assessment factor corresponding to HC10 is 10. For acenaphthene, anthracene, benzo[a]pyrene, fluoranthene, fluorene, naphthalene, phenanthrene, and pyrene, the chronic PNECs based on the acute HC10s were 0.8120, 0.008925, 0.005202, 0.07602, 2.328, 12.75, 0.5731, and 0.05360 μg/L, respectively.

In the hazard assessment of mixtures, the mixture predicted no-effect concentration (mPNEC) is always derived by the concentration addition (CA) model (mPNECCA) to assess the risk of mixtures combined with exposure assessment. However, the independent action (IA) model, which is also widely used as the CA model in the prediction and evaluation of mixture toxicity, is always used to calculate the population fraction showing a predefined effect, not mPNEC, and this limits the application of IA model in the mixture risk assessment. In this study, we explored the process of mPNEC derived by the IA method (mPNECIA) based on the species sensitivity distribution (SSD) and compared mPNECIA with mPNECCA. Taking two common pesticides, dimethoate (DIM) and dichlorvos (DIC), exposed in the actual water environment as an example, their SSD models were constructed separately using nine distribution functions after toxicity data screening and quality testing. For both DIC and DIM, all different nine models had passed the Kolmogorov-Smirnov test. Then, the PNECs of two pesticides were derived based on SSD models. Finally, mPNECIA with different concentration ratios was derived and compared to mPNECCA based on 81 combinations of nine SSD models. Most mPNEC values derived by IA model were more conservative than those by CA. It is worth noting that the mPNECIA is more conservative than mPNECCA for the commonly used log-logit distribution (function 7), log-normal distribution (8), and log-Weibull distribution (9). This study provides a new direction for the application of IA in the risk assessment and enriches the framework of mixture risk assessment.

ObjectiveTo build and assess a pre-treatment dual-energy CT-based clinical-radiomics nomogram for the individualized prediction of clinical response to systemic chemotherapy in advanced gastric cancer (AGC).MethodsA total of 69 pathologically confirmed AGC patients who underwent dual-energy CT before systemic chemotherapy were enrolled from two centers in this retrospective study. Treatment response was determined with follow-up CT according to the RECIST standard. Quantitative radiomics metrics of the primary lesion were extracted from three sets of monochromatic images (40, 70, and 100 keV) at venous phase. Univariate analysis and least absolute shrinkage and selection operator (LASSO) were used to select the most relevant radiomics features. Multivariable logistic regression was performed to establish a clinical model, three monochromatic radiomics models, and a combined multi-energy model. ROC analysis and DeLong test were used to evaluate and compare the predictive performance among models. A clinical-radiomics nomogram was developed; moreover, its discrimination, calibration, and clinical usefulness were assessed.ResultAmong the included patients, 24 responded to the systemic chemotherapy. Clinical stage and the iodine concentration (IC) of the tumor were significant clinical predictors of chemotherapy response (all p < 0.05). The multi-energy radiomics model showed a higher predictive capability (AUC = 0.914) than two monochromatic radiomics models and the clinical model (AUC: 40 keV = 0.747, 70 keV = 0.793, clinical = 0.775); however, the predictive accuracy of the 100-keV model (AUC: 0.881) was not statistically different (p = 0.221). The clinical-radiomics nomogram integrating the multi-energy radiomics signature with IC value and clinical stage showed good calibration and discrimination with an AUC of 0.934. Decision curve analysis proved the clinical usefulness of the nomogram and multi-energy radiomics model.ConclusionThe pre-treatment DECT-based clinical-radiomics nomogram showed good performance in predicting clinical response to systemic chemotherapy in AGC, which may contribute to clinical decision-making and improving patient survival.

Current Chinese surface water environmental quality standard GB3838-2002 for ammonia fails to take water quality factors and native organism distributions in different basins into consideration. In this study, ammonia toxicity tests were performed using three aquatic organisms native to the Shaying River Basin (China). Published ammonia toxicity data with pH and temperature, and toxicity data acquired in this study were used to establish water quality criteria. The final criterion maximum concentration (CMC) and criterion continuous concentration (CCC) for the Shaying River Basin were 5.09 and 1.36 (mg total ammonia nitrogen (TAN))/L (pH 7 and 20 °C), respectively. In addition, based on the corresponding relationship between ammonia toxicity and temperature and pH, the ecological risk assessment of ammonia was conducted in different seasons for the Shaying River using a tiered approach of both hazard quotient (HQ) and the joint probability (JPC) methods. Two methods gave consistent results: the ecological risks of ammonia to aquatic species in the Shaying River Basin were severe and the risk could be ranked as wet season > flat season > dry season. It is therefore indicating that monitoring, evaluation, and early warning of ammonia pollution need to be taken to prevent and control the risks posed by ammonia pollution, especially for wet season (because of high temperatures and pH) or flat season (because of high pH values). We hope the present work could provide valuable information to manage and control ammonia pollution in the Shaying River Basin.