Effects of N-doping concentration on the electronic structure and optical properties of N-doped β-Ga2O3

The electronic structures and the optical properties of N-doped β-Ga2O3 with different N-doping concentrations are studied using the first-principles method.We find that the N substituting O（1） atom is the most stable structure for the smallest formation energy.After N-doping,the charge density distribution significantly changes,and the acceptor impurity level is introduced above the valence band and intersects with the Fermi level.The impurity absorption edges appear to shift toward longer wavelengths with an increase in N-doping concentration.The complex refractive index shows metallic characteristics in the N-doped β-Ga2O3.     

Oxygen vacancy in N-doped Cu₂ O crystals:A density functional theory study

The N-doping effects on the electronic properties of Cu2O crystals are investigated using density functional theory.The calculated results show that N-doped Cu2O with or without oxygen vacancy exhibits different modifications of electronic band structure.In N anion-doped Cu2O,some N 2p states overlap and mix with the O2p valence band,leading to a slight narrowing of band gap compared with the undoped Cu2O.However,it is found that the coexistence of both N impurity and oxygen vacancy contributes to band gap widening which may account for the experimentally observed optical band gap widening by N doping.     

Oxygen vacancy in N-doped Cu2O crystals: A density functional theory study

The N-doping effects on the electronic properties of Cu2O crystals are investigated using density functional theory. The calculated results show that N-doped Cu2O with or without oxygen vacancy exhibits different modifications of electronic band structure. In N anion-doped Cu2O, some N 2p states overlap and mix with the O 2p valence band, leading to a slight narrowing of band gap compared with the undoped Cu2O. However, it is found that the coexistence of both N impurity and oxygen vacancy contributes to band gap widening which may account for the experimentally observed optical band gap widening by N doping.     

Double spin-glass-like behavior and antiferromagnetic superexchange interaction between Fe~(3+) ions in α-Ga_(2-x)Fe_xO_3(0≤x≤0.4)

Single phase of Fe3+-doped α-Ga2-xFexO3(α-GF x O, x = 0.1, 0.2, 0.3, 0.4) is synthesized by treating the β-Ga2-x Fe x O3(β-GF x O) precursors at high temperatures and high pressures. Rietveld refinements of the X-ray diffraction data show that the lattice constants increase monotonically with the increase of Fe3+content. Calorimetric measurements show that the temperature of the phase transition from α-GF x O to β-GF x O increases, while the associated enthalpy change decreases upon increasing Fe3+content. The optical energy gap deduced from the reflectance measurement is found to decrease monotonically with the increase in Fe3+content. From the measurements of magnetic field-dependent magnetization and temperature-dependent inverse molar susceptibility, we find that the superexchange interaction between Fe3+ions is antiferromagnetic. Remnant magnetization is observed in the Fe3+-doped α-GF x O and is attributed to the spin glass in the magnetic sublattice. At high Fe3+doping level(x = 0.4), two evident peaks are observed in the image part of the AC susceptibility χ ac. The frequency dependence in intensity of these two peaks as well as two spin freezing temperatures observed in the DC magnetization measurements of α-GF0.4O is suggested to be the behavior of two spin glasses.     

High-Pressure and High-Temperature Behaviour of Gallium Oxide

High-temperature and high-pressure behaviours of β-Ga2O3 powder are studied by energy-dispersive x-ray diffrac- tion in a diamond anvil cell （DAC）. It is found that the phase transition from the monoclinic β-Ga2O3 to the trigonal α-Ga2O3 occurs at around 19.2 GPa under cold compression. By heating the powder to 2000 K at 30 GPa, we confirm that α-Ga2O3 is the most stable structure at the high pressure. Furthermore, the structural transition from β-Ga2O3 to α-Ga2O3 is irreversible. After laser heating, the recrystallized Ga2O3 has a preferable （012） orientation. This interesting behaviour is also discussed.     

Electronic structures of halogen-doped Cu2O based on DFT calculations

In order to construct p–n homojunction of Cu2O-based thin film solar cells that may increase its conversion efficiency, to synthesize n-type Cu2O with high conductivity is extremely crucial, and considered as a challenge in the near future. The doping effects of halogen on electronic structure of Cu2O have been investigated by density function theory calculations in the present work. Halogen dopants form donor levels below the bottom of conduction band through gaining or losing electrons, suggesting that halogen doping could make Cu2O have n-type conductivity. The lattice distortion, the impurity formation energy, the position, and the band width of donor level of Cu2O1 xHx(H = F, Cl, Br, I) increase with the halogen atomic number. Based on the calculated results, chlorine doping is an effective n-type dopant for Cu2O, owing to the lower impurity formation energy and suitable donor level.     

Transformation from β-Ga2O3 to GaN Nanowires via Nitridation

Element doping is an important way to modify the properties of semiconductor materials. In our previous work, it was found that nitrogen-doping in β-Ga2O3 nanowires can induce a novel luminescence emission （around 740 nm） caused by generation of acceptor levels at the middle of the band gap of the β-Ga2O3 nanowires. Here we report that further heavy doping of nitrogen can transform the β-Ga2O3 nanowires completely into wurtzite structured GaN nanowires. Transmission electron microscopy （TEM）, x-ray diffraction （XRD） and Raman spectrum are used to evaluate the transition process. Both XRD and Raman analysis reveal that the monoclinic β-Ga2O3 nanowires start phase transformation at a temperature around 850℃ towards wurtzite structured GaN. Our results will be very helpful to profound our understanding of the doping induced effects and phase transformation in semiconductor compounds.     

Structures and magnetic anisotropy of β-Mn2V2O7 crystals synthesized by the molten salt method

β-Mn2V2O7 crystals with strip shape are successfully prepared by the molten salt method in a closed crucible,and are characterized by x-ray diffraction (XRD),scanning electron microscopy (SEM),transmission electron microscopy (TEM),selected area of electron diffraction (SAED) and high-resolution transmission electron microscopy (HRTEM).The results indicate that the sample is of the β-Mn2V2O7 crystal with monoclinic symmetry,level natural cleavage facets and directional growth.Magnetic properties are measured by vibration sample magnetometry (VSM) at room temperature,and the magnetic hysteresis loop indicates that the β-Mn2V2O7 has anti-ferromagnetic properties with low coercive force and remnant magnetization.The magnetic measurement results in different directions exhibit that the β-Mn2V2O7 has magnetic anisotropy,which is due to the fact that the magnetic interaction energy of the β-Mn2V2O7 is lowest only when the electron configuration is in a certain direction.     

Growth of β-Ga2O3 nanorods by ammoniating Ga2O3/V thin films on Si substrate

This paper reports that/3-Ga2O3 nanorods have been synthesized by ammoniating Ga2O3 films on a V middle layer deposited on Si（111） substrates. The synthesized nanorods were confirmed as monoclinic Ga2O3 by x-ray diffraction,Fourier transform infrared spectra. Scanning electron microscopy and transmission electron microscopy reveal that the grown β-Ga2O3 nanorods have a smooth and clean surface with diameters ranging from 100 nm to 200 nm and lengths typically up to 2μm. High resolution TEM and selected-area electron diffraction shows that the nanorods are pure monoclinic Ga2O3 single crystal. The photoluminescence spectrum indicates that the Ga2O3 nanorods have a good emission property. The growth mechanism is discussed briefly.     

Nitrogen-Doped Chemical Vapour Deposited Diamond： a New Material for Room-Temperature Solid State Maser

Electron spin resonance （ESR） in polycrystalline diamond films grown by dc arc-jet and microwave plasma chemical vapour deposition is studied. The films with nitrogen impurity concentration up to 8 × 10^18 cm^-3 are also characterized by Raman, cathodoluminescence and optical absorption spectra. The ESR signal from P1 centre with g-factor of 2.0024 （nitrogen impurity atom occupying C site in diamond lattice） is found to exhibit an inversion with increasing the microwave power in an H102 resonator. The spin inversion effect could be of interest for further consideration of N-doped diamonds as a medium for masers operated at room temperature.     

Electronic structure and optical properties of Sn_(2x)Ga_(2(1-x))O_3 compounds

Band structure, density of states, electron density difference, and optical properties of intrinsic β-Ga2O3 and Sn2xGa2(1-x)O3 (x= 3.125%-6.25%) compounds are studied using first-principle calculations based on the density functional theory. The anisotropic optical properties are investigated by means of the complex dielectric function, which are explained by the selection rule of band-to-band transitions. All the calculation results indicate that the conductivity of Sn2xGa2(1-x)O3 is super to β-Ga2O3, and ...     

Tb doping induced enhancement of anomalous Hall effect in NiFe films

Tbx(Ni0.8Fe0.2)1-x films with x≤0.14 are fabricated and the anomalous Hall effect is studied.The intrinsic anomalous Hall conductivity and the extrinsic one from the impurity and phonon induced scattering both increase with increasing x.The enhancement of the intrinsic anomalous Hall conductivity is ascribed to both the weak spin–orbit coupling enhancement and the Fermi level shift.The enhancement of the extrinsic term comes from the changes of both Fermi level and impurity distribution.In contrast,the in-plane and the out-of-plane uniaxial anisotropies in the Tb Ni Fe films change little with x.The enhancement of the Hall angle by Tb doping is helpful for practical applications of the Hall devices.     

Reduction of impurity confinement time by combined heating of LHW and ECRH in EAST

The core impurity confinement properties are experimentally investigated in the Experimental Advanced Superconducting Tokamak(EAST) plasma heated by lower hybrid wave(LHW) and electron cyclotron resonance heating(ECRH)(LHW+ECRH).It is shown that the impurity confinement time(τ_(imp)) in the L-mode plasma jointly heated by LHW and ECRH is weakly dependent on electron density but strongly dependent on the heating power,thus it is shorter than that in LHW-only heated L-mode plasma with the similar plasma parameters.The combined heating of LHW and ECRH can reduce the collisionality and indicates a more effective heating method for core τimp reduction and normalized poloidal beta(βP) ~(im)provement.It should be emphasized that in this high β_P operation window the small ELM regime can be accessed,and an L-mode level τ_(imp)(40 ms-80 ms) and high β_N(～1.7) can be obtained simultaneously.It means that this typical small ELMy H-mode regime has an advantage in avoiding the serious tungsten accumulation,and will be competitive in future long-pulse steady-state and high-performance operation with high-Z material plasma-facing components.     

Investigation of impurity transport using supersonic molecular beam injected neon in HL-2A ECRH plasma

In this paper, we describe the behavior of impurity transport in the HL-2A electron cyclotron resonance heating （ECRH） L-mode plasma. The neon as a trace impurity is injected by the supersonic molecular beam injection （SMBI） technique, which is used for the first time to study the impurity transport in HL-2A. The progression of neon ions is monitored by the soft X-ray camera and bolometer arrays with good temporal and spatial resolutions. The convection and diffusion process of the neon ions are investigated with the one-dimensional impurity transport code STRAHL. The results show that the diffusion coefficient D of neon ions is a factor of four larger than the neoclassical value in the central region. The value of D is larger in the outer region of the plasma （ρ 〉 0.6） than in the central region of the plasma （ρ 〈 0.6）. The convective velocity directs inwards with a value of ～-1.0 m/s in the Ohmic discharge, but it reverses to direct outwards with a value of ～ 8.0 m/s in the outer region of the plasma when ECRH is applied. The result indicates that the impurity transport is strongly enhanced with ECRH.     

Electronic structure and optical properties of In-doped SrTiO3 by density function theory

The effect of In doping on the electronic structure and optical properties of SrTiO3 is investigated by the first-principles calculation of plane wave ultra-soft pseudo-potential based on the density function theory （DFT）. The calculated results reveal that due to the hole doping, the Fermi level shifts into valence bands （VBs） for SrTi1-x InxO3 with x = 0.125 and the system exhibits p-type degenerate semiconductor features. It is suggested according to the density of states （DOS） of SrTi0.875In0.125O3 that the band structure of p-type SrTIO3 can be described by a rigid band model. At the same time, the DOS shifts towards high energies and the optical band gap is broadened. The wide band gap, small transition probability and weak absorption due to the low partial density of states （PDOS） of impurity in the Fermi level result in the optical transparency of the film. The optical transmittance of In doped SrTiO3 is higher than 85% in a visible region, and the transmittance improves greatly. And the cut-off wavelength shifts into a blue-light region with the increase of In doping concentration.     

Defect types and room temperature ferromagnetism in N-doped rutile TiO2single crystals

The magnetic properties and defect types of virgin and N-doped TiO2 single crystals are probed by superconducting quantum interference device （SQUID）, X-ray photoelectron spectroscopy （XPS）, and positron annihilation analysis （PAS）. Upon N doping, a twofold enhancement of the saturation magnetization is observed. Apparently, this enhancement is not related to an increase in oxygen vacancy, rather to unpaired 3d electrons in Ti3＋, arising from titanium vacancies and the replacement of O with N atoms in the futile structure. The production of titanium vacancies can enhance the room temperature ferromagnetism （RTFM）, and substitution of O with N is the onset of ferromagnetism by inducing relatively strong ferromagnetic ordering.     

Broadband Infrared Luminescence from Bismuth-Doped GeS2--Ga2S3 Chalcogenide Glasses

Near-infrared luminescence is observed from bismuth-doped GeS2-Ga2Sa chalcogenide glasses excited by an 808 nm laser diode. The emission peak with a maximum at about 1260 nm is observed in 80GeS2-2OGa2 Sa：O.fBi glass and it shifts toward the long wavelength with the addition of Bi gradually. The full width of half maximum （FWHM） is about 200 nm. The broadband infrared luminescence of Bi-doped GeS2-Ga2Sa chalcogenide glasses may be predominantly originated from the low valence state of Bi, such as Bi＋. Raman scattering is also conducted to claxify the structure of glasses. These Bi-doped GeS2 Ga2Sa chalcogenide glasses can be applied potentially in novel broadband optical fibre amplifiers and broadly tunable laser in optical communication system.     

Probing new physics in B → J/ψπ~0 decay

We calculate the branching ratio of B → J/ψπ0 with a mixed formalism that combines the QCDimproved factorization and the perturbative QCD approaches.The result is consistent with experimental data.The quite small penguin contribution in B → J/ψπ0 decay can be calculated with this method.We suggest two methods to extract the weak phase β.One is through the dependence of the mixing induced CP asymmetry SJ/ψπ0 on the weak phase β,the other is from the relation of the total asymmetry ACP with the weak phase β.Our results show that the deviation ΔSJ/ψπ0 of the mixing induced CP asymmetry from sin（-2β） is of O（10-3） and has much less uncertainty.The above O（10-3） deviation can provide a good reference for identifying new physics.     

Impurity-related electronic properties in quantum dots under electric and magnetic fields

This paper presents a systematic study of the ground-state binding energies of a hydrogenic impurity in quantum dots subjected to external electric and magnetic fields.The quantum dot is modeled by superposing a lateral parabolic potential,a Gaussian potential and the energies are calculated via the finite-difference method within the effectivemass approximation.The variation of the binding energy with the lateral confinement,external field,position of the impurity,and quantum-size is studied in detail.All these factors lead to complicated binding energies of the donor,and the following results are found:(1) the binding energies of the donor increase with the increasing magnetic strength and lateral confinement,and reduce with the increasing electric strength and the dot size;(2) there is a maximum value of the binding energies as the impurity placed in different positions along the z direction;(3) the electric field destroys the symmetric behaviour of the donor binding energies as the position of the impurity.     

Magnetic properties of Mn-doped ZnO diluted magnetic semiconductors

A series of Mn-doped ZnO films have been prepared in different sputtering plasmas by using the inductively coupled plasma enhanced physical vapour deposition. The films show paramagnetic behaviour when they are deposited in an argon plasma. The Hall measurement indicates that ferromagnetism cannot be realized by increasing the electron concentration. However, the room-temperature ferromagnetism is obtained when the films are deposited in a mixed argon-nitrogen plasma. The first-principles calculations reveal that antiferromagnetic ordering is favoured in the case of the substitution of Mn^2＋ for Zn^2＋ without additional acceptor doping. The substitution of N for O （NO^-） is necessary to induce ferromagnetic couplings in the Zn-Mn-O system. The hybridization between N 2p and Mn 3d provides an empty orbit around the Fermi level. The hopping of Mn 3d electrons through the empty orbit can induce the ferromagnetic coupling. The ferromagnetism in the N-doped Zn-Mn-O system possibly originates from the charge transfer between Mn^2＋ and Mn^3＋ via NO^-, The key factor is the empty orbit provided by substituting N for O, rather than the conductivity type or the carrier concentration.