Structural, Electronic and Optical Properties of ScxAl1-xN alloys within DFT Calculations

Structural, electronic and optical properties of Sc-based aluminum-nitride alloy have been carried out with first-principles methods using both local density approximation (LDA) and Heyd-Scuseria-Ernzerhof (HSE) hybrid functional. This latter provides a more accurate description of the lattice parameters, enthalpy of formation, electronic and optical properties of our alloy than standard DFT. We found the transition from wurtzite to rocksalt structures at 61% of Sc concentration. By increasing the scandium concentration, the lattice parameters and the band gap decrease. The HSE band gap is in good agreement with available experimental data. The existence of the strong hybridization between Sc 3d and N 2p indicates the transport of electrons from Sc to N atoms. Besides, it is shown that the insertion of the Sc atom leads to the redshift of the optical absorption edge. The optical absorption of ScxAl1-xN is found to decrease with increasing Sc concentrations in the low energy range. Because of this, ScxAl1-xN have a great potential for applications in photovoltaics and photocatalysis.

Effects of electron–optical phonon interactions on the polaron energy in a wurtzite ZnO/Mg_xZn_(1-x)O quantum well

We investigated the properties of polarons in a wurtzite ZnO/MgxZn1-xO quantum well by adopting a modified Lee–Low–Pines variational method, giving the ground state energy, transition energy, and phonon contributions from various optical-phonon modes to the ground state energy as functions of the well width and Mg composition. In our calculations, we considered the effects of confined optical phonon modes, interface-optical phonon modes, and half-space phonon modes, as well as the anisotropy of the electron effective band mass, phonon frequency, and dielectric constant. Our numerical results indicate that the electron–optical phonon interactions importantly affect the polaronic energies in the ZnO/MgxZn1-xO quantum well. The electron–optical phonon interactions decrease the polaron energies. For quantum wells with narrower wells, the interface optical phonon and half-space phonon modes contribute more to the polaronic energies than the confined phonon modes. However, for wider quantum wells, the total contribution to the polaronic energy mainly comes from the confined modes. The contributions of the various phonon modes to the transition energy change differently with increasing well width. The contribution of the half-space phonons decreases slowly as the QW width increases, whereas the contributions of the confined and interface phonons reach a maximum at d ≈ 5.0 nm and then decrease slowly. However,the total contribution of phonon modes to the transition energy is negative and increases gradually with the QW width of d.As the composition x increases, the total contribution of phonons to the ground state energies increases slowly, but the total contributions of phonons to the transition energies decrease gradually. We analyze the physical reasons for these behaviors in detail.

Impact of Surface Passivation on the Electronic Structure and Optical Properties of the Si1-xGex Nanowires

The electronic structures and optical properties of the [llO]-oriented Sil-xGex nanowires （NWs） passivated with different functional groups （-H, -F and-OH） are investigated by using first-principles calculations. The results show that surface passivation influences the characteristics of electronic band structures significantly： the band gap widths and types （direct or indirect） of the Si1-xGe, NWs with different terminators show complex and robust variations, and the effective masses of the electrons in the NWs can be modulated dramatically by the terminators. The study of optical absorption shows that the main peaks of the parallel polarization component of Si1-x Gex NWs passivated with the functional groups exhibit prominent changes both in height and position, and are red-shifted with respect to those of corresponding pure Si NWs, indicating the importance of both the terminators and Ge concentrations. Our results demonstrate that the electronic and optical properties of Si1-xGex NWs can be tuned by utilizing selected functional groups as well as particular Ge concentrations for customizing purposes.

Optical and electronic performances of CVD diamond film andits applications in radiation detectors

The outstanding properties of CVD diamond film such as electronic, optical, thermal and mechanical and the high radiation hardness have made it an ideal candidate material for radiation detectors in severe environments. Fabrication of ＇detector grade＇ CVD diamond films and development of CVD diamond detectors have been leading edge subjects. Micro-strip gas chamber （MSGC） fabricated on CVD diamond substrate would overcome the charge-up effect and the substrate instability, which has been a hotspot in the research of gas detectors.

First-Principles Calculation on Geometric,Electronic and Optical Properties of Fully Fluorinated Stanene:a Large-Gap Quantum Spin Hall Insulator

The searches for large-gap quantum spin Hall insulators are important for both practical and fundamental inter- ests. In this work, we present a theoretical observation of the two-dimensional fully fluorinated stanene （SnF） by means of density functional theory. Remarkably, a significant spin-orbit coupling is observed for the SnF monolayer in the valence band at the F point, with a considerable indirect band gap of 278 meV. The direct gap of the SnF monolayer is at the F point, which is slightly larger by as much as 381 meV. In addition, the elastic modulus of the SnF monolayer is about 20J/m^2, which is comparable with the in-plane stiffness of black phos- phorus monolayer along the x-direction （~28.94 J/m^2）. Finally, the optical properties of stanene, SnF monolayer and stanene/SnF bilayer are calculated, in which the stanene/SnF bilayer is supposed to be an attractive sunlight absorber.

Strain-tunable electronic and optical properties of h-BN/BC_(3)heterostructure with enhanced electron mobility

By using first-principles calculation,we study the properties of h-BN/BC_(3)heterostructure and the effects of external electric fields and strains on its electronic and optical properties.It is found that the semiconducting h-BN/BC_(3)has good dynamical stability and ultrahigh stiffness,enhanced electron mobility,and well-preserved electronic band structure as the BC_(3)monolayer.Meanwhile,its electronic band structure is slightly modified by an external electric field.In contrast,applying an external strain can mildly modulate the electronic band structure of h-BN/BC_(3)and the optical property exhibits an apparent redshift under a compressive strain relative to the pristine one.These findings show that the h-BN/BC_(3)hybrid can be designed as optoelectronic device with moderately strain-tunable electronic and optical properties.

Passive magnetic shielded spin polarized electron source with optical electron polarimeter

A new GaAs（100） spin polarized electron source with an optical polarimeter, which is employed in the field of polarized electron and gas atom collision, is presented in detail. The apparatus is passive-magnetic-shielded by a box and a cylinder made of nickel-iron-molybdenum soft magnetic alloy without Helmholtz coil arrangement. And a uniformly distributed residual magnetic field of less than 5 × 10^-7T is obtained near the collision area. The spin polarized electron beam is transmitted and focused onto collision point from photocathode by a set of electron optics with more than 25% transmission 95 cm distance through an 1 mm diameter aperture. Construction and operation of the apparatus, such as vacuum and magnetic shielding system, photocathode, laser optics, electron optics and polarimeter are discussed. The polarization of the spin polarized electron beam is determined to be 30.8 ±3.5% measured with a He optical polarimeter.

Electronic and Optical Properties of TiS2 Determined from Generalized Gradient Approximation Study

The electronic and optical properties of TiS2 are studied of density functional theory. A linearized and augmented by using an ab-initio calculation within the frame plane wave basis set with the generalized gradient approximation as proposed by Perdew et al. is used for the energy exchange-correlation determination. The results show a metallic character of TiS2, and the plots of total and partial densities of states of TiS2 show the metallic character of the bonds and a strong hybridization between the states d of Ti and p of S below the Fermi energy. The optical properties of the material such as real and imaginary parts of dielectric constant （ε（w） = ε1（w） ＋ iε2（w））, refractive index n（w）, optical reflectivity R（w）, for E / /x and E / /z are performed for the energy range of 0-.14 eV.

Experimental study on helium optical electron polarimetry

Optical electron polarimetry is suitable for calibration of a spin-polarized electron source, especially for measurement of polarization of spin-polarized electron beam. In this paper, a new optical electron polarimeter is described, which is based on the circularly polarized He radiation induced by the bombarding of He atoms with spin-polarized electrons. The theoretical basis of the optical electron polarimetry and the structure of the optical electron polarimeter are discussed. The measurement of polarization of spin-polarized electrons produced from a new GaAs （100） spin-polarized electron source is carried out. The result of polarization of 30.8% for our spin-polarized electron source is obtained using the He optical electron polarimeter.

Anomalous Optical and Electronic Properties of CaTiO3 Perovskites

With the help of the first-prlnciples full potential linearized augmented plane wave method, absorption coefficients, reflect/vity, dielectric behavior and electronic properties, including electronic energy bands, density of states and charge density distributions, are studied for the tetragonal and cubic CaTiO3. By considering the thermal expansion effects, an approximate method is proposed for the study of the stability of ground state and a tendency of phase transition, based on the minimum free energy principle. Subsequently, numerical calculations are carried out by using the first-principles perturbation method. We demonstrate that the high-temperature phase is cubic. It is shown that optical spectra in tetragonal phase exhibit single-peak feature and differ from multi-peak character in cubic. We find that strong orbital hybridization results in the co-valent bonds between Ti 3d and O 2p electrons and forms two-type dipoles （Ti-Ol and Ti-02） in tetragonal, while the Ti-O dipoles are identical in cubic. It is argued that crystal structure determines the dipole distributions and leads to some electron states among which the dipole-dipole transit/on forbidden is a key, causing such anomalous optical phenomena with the insulator characteristics. The predicted charge density distribution and the tendency of phase transition from tetragonal to cubic are in good agreement with experimental observations.

Electronic Structure and Optical Properties in Uranium Dioxide:the First Principle Calculations

We report a study of the electronic structure and optical properties of uranium dioxide （U02） based on the ab-initio density-functional theory and using the generalized gradient approximation. To correctly describe the strong correlation between 5 f electrons of a uranium atom, we employ the on-site Hubbard U correction term and optimize the correlation parameter of the bulk uranium dioxide. Then we give the structural and electronic properties of the ground state of uranium dioxide. Based on the accurate electronic structure, we calculate the complex dielectric function of UO2 and the related optieM properties, such as reflectivity, refractive index, extinction index, energy loss spectra, and absorption coefficient.

Tuning of the Electron Spin Relaxation Anisotropy via Optical Gating in GaAs/AlGaAs Quantum Wells

The carrier-density-dependent spin relaxation dynamics for modulation-doped GaAs/Al0.3 Gao,TAs quantum wells is studied using the time-resolved magneto-Kerr rotation measurements. The electron spin relaxation time and its in-plane anisotropy are studied as a function of the optically injected electron density, Moreover, the relative strength of the Rashba and the Dresselhaus spin-rbit coupling fields, and thus the observed spin relaxation time anisotropy, is further tuned by the additional excitation of a 532nm continuous wave laser, demonstrating an effective spin relaxation manipulation via an optical gating method.

Structural, Electronic and Optical Properties of Te-Doped GaAs Nanowires： the First Principles Study

The first-principles calculations have been performed to determine the effects of Te doping to the structural, electronic, and optical properties of Ga As NWs. The calculated formation energies show that the single Te energetically prefers to substitute the core Ga（Ef = 0.4111 eV） under As-rich conditions of Ga As nanowires, while on surface, the single Te tends to substitute the surface As site. With increasing the Te concentration, the favorable substitution sites are 2Te–Ga–A and 3Te–Ga–D. Thus, the stability of the structure of the electronic structure and optical properties are discussed.

Intersubband optical absorption of electrons in double parabolic quantum wells of Al_xGa_(1-x)As/Al_yGa_(1-y)As

Some realizable structures of double parabolic quantum wells（DPQWs） consisting of Al_xGa_（1-x）As/Al_yGa_（1-y）As are constructed to discuss theoretically the optical absorption due to the intersubband transition of electrons for both symmetric and asymmetric cases with three energy levels of conduction bands. The electronic states in these structures are obtained using a finite element difference method. Based on a compact density matrix approach, the optical absorption induced by intersubband transition of electrons at room temperature is discussed. The results reveal that the peak positions and heights of intersubband optical absorption coefficients（IOACs） of DPQWs are sensitive to the barrier thickness, depending on Al component. Furthermore, external electric fields result in the decrease of peak, and play an important role in the blue shifts of absorption spectra due to electrons excited from ground state to the first and second excited states. It is found that the peaks of IOACs are smaller in asymmetric DPQWs than in symmetric ones. The results also indicate that the adjustable extent of incident photon energy for DPQW is larger than for a square one of a similar size. Our results are helpful in experiments and device fabrication.

Electronic structures and optical properties of HfO_2–TiO_2 alloys studied by first-principles GGA + U approach

The phase diagram of HfO_2–TiO_2 system shows that when Ti content is less than 33.0 mol%, HfO_2–TiO_2 system is monoclinic; when Ti content increases from 33.0 mol% to 52.0 mol%, it is orthorhombic; when Ti content reaches more than 52.0 mol%, it presents rutile phase. So, we choose the three phases of HfO_2–TiO_2 alloys with different Ti content values. The electronic structures and optical properties of monoclinic, orthorhombic and rutile phases of HfO_2–TiO_2 alloys are obtained by the first-principles generalized gradient approximation（GGA） ＋U approach, and the effects of Ti content and crystal structure on the electronic structures and optical properties of HfO_2–TiO_2 alloys are investigated. By introducing the Coulomb interactions of 5 d orbitals on Hf atom（U_1~d）, those of 3 d orbitals on Ti atom（U_2~d）, and those of 2 p orbitals on O atom（Up） simultaneously, we can improve the calculation values of the band gaps, where U_1~d, U_2~d, and Up values are 8.0 eV, 7.0 eV, and 6.0 eV for both the monoclinic phase and orthorhombic phase, and 8.0 eV, 7.0 eV, and 3.5 eV for the rutile phase. The electronic structures and optical properties of the HfO_2–TiO_2 alloys calculated by GGA ＋U_1~d（U_1~d= 8.0 eV） ＋U_2~d（U_2~d= 7.0 eV） ＋U^p（U^p= 6.0 eV or 3.5 eV） are compared with available experimental results.

Structural,electronic,optical,and magnetic properties of Co-doped Cu2O

We investigate the magnetic properties of Co-doped Cu_2O. We studied first the electronic and structural properties of Cu_2O using the optimization of the lattice constant which is 4.18 . The calculated gap is found between 0.825 eV and1.5 eV, these values are in good agreement with the experimental results. The Co atoms are inserted in Cu_2O by means of the density functional theory（DFT） using LSDA, LSDA ＋U, and LSDA ＋ MBJ approximations in the WIEN2 k code, based on the supercell model by setting up 12, 24, and 48 atoms in（1×1 × 2）,（1 × 2 × 2）, and（2 × 2×2） supercells respectively with one or two copper atoms being replaced by cobalt atoms. The energy difference between the ferromagnetic and antiferromagnetic coupling of the spins located on the substitute Co has been calculated in order to obtain better insight into the magnetic exchange coupling for this particular compound. The studied compound exhibits stable integer magnetic moments of 2 μBand 4 μBwhen it is doped with 2 atoms of Co. Optical properties have also been worked out. The results obtained in this study demonstrate the importance of the magnetic effect in Cu_2O.

Effects of Internal Relaxation under Inplane Strain on the Structural,Electronic and Optical Properties of Perovskite BaZrO3

We present the specific ab-initio calculations that detail the variations of perovskite BaZrO3 caused by in-plane strain. Specifically, the internal relaxation, which was not captured in the widely used biaxial strain model, was included in a complementary manner to lattice relaxation. Density functional theory as well as a hybrid functional method based on a plane wave basis set was employed to calculate the lattice structure, elastic constants, electronic properties and optical properties of perovskite BaZrO3. The lattice parameter c exhibited a clear linear dependence on the imposed in-plane strain, but the Poisson＇s ratio caused by internal relaxation was smaller than the elastic deformation, indicating an ＂inelastic＂ or ＂plastic＂ relaxation manner caused by the introduction of internal relaxation. As a result, the related electronic and optical properties of perovskite BaZrO3 were also strongly affected by the in-plane strain, which revealed an effective way to adjust the properties of perovskite BaZrO3 via internal relaxation.

Facile intercalation of alkali ions in WO_(3)for modulated electronic and optical properties:Implications for artificial synapses and chromogenic application

Tungsten oxides(WO_(3))are widely recognized as multifunctional systems owing to the existence of rich polymorphs.These diverse phases exhibit distinct octahedra-tilting patterns,generating substantial tunnels that are ideally suited for iontronics.However,a quantitative comprehension regarding the impact of distinct phases on the kinetics of intercalated conducting ions remains lacking.Herein,we employ first-principles calculations to explore the spatial and orientational correlations of ion transport inγ-and h-WO_(3),shedding light on the relationship between diffusion barriers and the size of the conducting ions.Our findings reveal that different types and concentrations of alkali-metals induce distinct and continuous lattice distortions in WO_(3)polymorphs.Specifically,γ-WO_(3)is more appropriate to accommodate Li+ions,exhibiting a diffusion barrier and coefficient of 0.25 eV and 9.31×10^(-8)cm^(2)s^(-1),respectively.Conversely,h-WO_(3)features unidirectional and sizeable tunnels that facilitate the transport of K+ions with an even lower barrier and a high coefficient of 0.11 e V and 2.12×10^(-5)cm^(2)s^(-1),respectively.Furthermore,the introduction of alkali-metal into WO_(3)tunnels tends to introduce n-type conductivity by contributing s-electrons to the unoccupied W 5d states,resulting in enhanced conductivity and tunable electronic structures.These alkali metals in WO_(3)tunnels are prone to charge transfer,forming small polaronic states and modulating the light absorption in the visible and nearinfrared regions.These tunable electronic and optical properties,combined with the high diffusion coefficient,underscore the potential of WO_(3)in applications such as artificial synapses and chromogenic devices.

Bandgap engineering to tune the optical properties of Be_xMg_(1-x)X(X=S, Se, Te) alloys

Structural, electronic, and optical properties of alloys BexMgl-xX （X = S, Se, Te） in the assortment 0 〈 x 〈 1 were theoretically reported for the first time in zinc-blende （ZB） phase. The calculations were carried out by using full-potential linearized augmented plane wave plus local orbitals （FP-LAPW＋lo） formalism contained by the framework of density functional theory （DFT）. Wu--Cohen （WC） generalized gradient approximation （GGA）, based on optimization energy, has been applied to calculate these theoretical results. In addition, we used Becke and Johnson （mBJ-GGA） potential, modified form of GGA functional, to calculate electronic structural properties up to a high precision degree. The alloys were composed with the concentrations x = 0.25, 0.5, and 0.75 in pursuance of ＇special quasi-random structures＇ （SQS） approach of Zunger for the restoration of disorder around the observed site of alloys in the first few shells. The structural parameters have been predicted by minimizing the total energy in correspondence of unit cell volume. Our alloys established direct band gap at different concentrations that make their importance in optically active materials. Furthermore, density of states was discussed in terms of the contribution of Be and Mg s and chalcogen （S, Se, and Te） s and p states and observed charge density helped us to investigate the bonding nature. By taking into consideration of immense importance in optoelectronics of these materials, the complex dielectric function was calculated for incident photon energy in the range 0--15 eV.

Efficient Phase Locking of Fiber Amplifiers Using a Low-Cost and High-Damage-Threshold Phase Control System

We propose a low-cost and high-damage-threshold phase control system that employs a piezoelectric ceramic transducer modulator controlled by a stochastic parallel gradient descent algorithm. Efficient phase locking of two fiber amplifiers is demonstrated. Experimental results show that energy encircled in the target pinhole is increased by a factor of 1.76 and the visibility of the fringe pattern is as high as 90% when the system is in close-loop. The phase control system has potential in phase locking of large-number and high-power fiber laser endeavors.