Electronic structures and optical properties of IIIA-doped wurtzite Mg0.25Zn0.75O

The energy band structures, density of states, and optical properties of IliA-doped wurtzite Mg0.25Zn0.75O （IIIA= A1, Ga, In） are investigated by a first-principles method based on the density functional theory. The calculated results show that the optical bandgaps of Mg0.25Zn0.75O：IIIA are larger than those of Mg0.25Zn0.75O because of the Burstein-Moss effect and the bandgap renormalization effect. The electron effective mass values of Mg0.25Zn0.75O：IIIA are heavier than those of Mgo.25Zno.750, which is in agreement with the previous experimental result. The formation energies of MgZnO：Al and MgZnO：Ga are smaller than that of MgZnO：In, while their optical bandgaps are larger, so MgZnO：Al and MgZnO：Ga are suitable to be fabricated and used as transparent conductive oxide films in the ultra-violet （UV） and deep UV optoelectronic devices.     

Effects of N doping on photoelectric properties of along different directions of ZnO bulk and nanotube

The electronic structures and optical properties of N-doped Zn O bulks and nanotubes are investigated using the firstprinciples density functional method. The calculated results show that the main optical parameters of Zn O bulks are isotropic（especially in the high frequency region）, while Zn O nanotubes exhibit anisotropic optical properties. N doping results show that Zn O bulks and nanotubes present more obvious anisotropies in the low-frequency region. Thereinto, the optical parameters of N-doped Zn O bulks along the [100] direction are greater than those along the [001] direction, while for N-doped nanotubes, the variable quantities of optical parameters along the [100] direction are less than those along the[001] direction. In addition, refractive indexes, electrical conductivities, dielectric constants, and absorption coefficients of Zn O bulks and nanotubes each contain an obvious spectral band in the deep ultraviolet（UV）（100 nm～ 300 nm）. For each of N-doped Zn O bulks and nanotubes, a spectral peak appears in the UV and visible light region, showing that N doping can broaden the application scope of the optical properties of Zn O.     

Electronic structure and optical properties of Al and Mg co-doped GaN

The electronic structure and optical properties of Al and Mg co-doped GaN are calculated from first principles using density function theory with the plane-wave ultrasoft pseudopotential method.The results show that the optimal form of p-type GaN is obtained with an appropriate Al:Mg co-doping ratio rather than with only Mg doping.Al doping weakens the interaction between Ga and N,resulting in the Ga 4s states moving to a high energy region and the system band gap widening.The optical properties of the co-doped system are calculated and compared with those of undoped GaN.The dielectric function of the co-doped system is anisotropic in the low energy region.The static refractive index and reflectivity increase,and absorption coefficient decreases.This provides the theoretical foundation for the design and application of Al–Mg co-doped GaN photoelectric materials.     

Different temperature dependence of carrier transport properties between AlxGa1-xN/InyGa1-yN/GaN and AlxGa1-xN/GaN heterostructures

The temperature dependence of carrier transport properties of AlxGa1-xN/InyGa1-yN/GaN and AlxGa1-xN/GaN heterostructures has been investigated.It is shown that the Hall mobility in Al0.25Ga0.75N/In0.03Ga0.97N/GaN heterostructures is higher than that in Al0.25Ga0.75N/GaN heterostructures at temperatures above 500 K,even the mobility in the former is much lower than that in the latter at 300 K.More importantly,the electron sheet density in Al0.25Ga0.75N/In0.03Ga0.97N/GaN heterostructures decreases slightly,whereas the electron sheet density in Al0.25Ga0.75N/GaN heterostructures gradually increases with increasing temperature above 500 K.It is believed that an electron depletion layer is formed due to the negative polarization charges at the InyGa1-yN/GaN heterointerface induced by the compressive strain in the InyGa1-yN channel,which e-ectively suppresses the parallel conductivity originating from the thermal excitation in the underlying GaN layer at high temperatures.     

Performance comparison of Pt/Au and Ni/Au Schottky contacts on AlxGa1-x N/GaN heterostructures at high temperatures

In contrast with Au/Ni/Al 0.25 Ga 0.75 N/GaN Schottky contacts,this paper systematically investigates the effect of thermal annealing of Au/Pt/Al 0.25 Ga 0.75 N/GaN structures on electrical properties of the two-dimensional electron gas in Al 0.25 Ga 0.75 N/GaN heterostructures by means of temperature-dependent Hall and temperature-dependent current-voltage measurements.The two-dimensional electron gas density of the samples with Pt cap layer increases after annealing in N 2 ambience at 600℃ while the annealing treatment has little effect on the two-dimensional electron gas mobility in comparison with the samples with Ni cap layer.The experimental results indicate that the Au/Pt/Al 0.25 Ga 0.75 N/GaN Schottky contacts reduce the reverse leakage current density at high annealing temperatures of 400-600℃.As a conclusion,the better thermal stability of the Au/Pt/Al 0.25 Ga 0.75 N/GaN Schottky contacts than the Au/Ni/Al 0.25 Ga 0.75 N/GaN Schottky contacts at high temperatures can be attributed to the inertness of the interface between Pt and AlxGa1-xN.     

Electronic structures and optical properties of Si-and Sn-doped β-Ga_2O_3: A GGA+U study

The electronic structures and optical properties of β-Ga_2O_3 and Si-and Sn-doped β-Ga_2O_3 are studied using the GGA + U method based on density functional theory. The calculated bandgap and Ga 3d-state peak of β-Ga_2O_3 are in good agreement with experimental results. Si-and Sn-doped β-Ga_2O_3 tend to form under O-poor conditions, and the formation energy of Si-doped β-Ga_2O_3 is larger than that of Sn-doped β-Ga_2O_3 because of the large bond length variation between Ga–O and Si–O. Si-and Sn-doped β-Ga_2O_3 have wider optical gaps than β-Ga_2O_3, due to the Burstein–Moss effect and the bandgap renormalization effect. Si-doped β-Ga_2O_3 shows better electron conductivity and a higher optical absorption edge than Sn-doped β-Ga_2O_3, so Si is more suitable as a dopant of n-type β-Ga_2O_3, which can be applied in deep-UV photoelectric devices.     

Structure and Photoluminescence of Polycrystalline MgxZn1-xO Films

Different photoluminescence （PL） spectra are observed for rf magnetron sputtered polycrystalline Mg0.25Zn0.75O and Mg0.37Zn0.63O films on silicon substrates when excited by different wavelengths. When the excitation wavelength is 280nm, a UV emission peak at 370nm and a blue peak at 462nm are generated for the Mg0.25Zn0.75O film, and those two peaks for the Mg0.37Zn0.63O film shift to 366nm and 466nm, respectively. The wavelengths of the PL peaks are related to the excitation wavelength. The stronger peak is obtained in the blue band due to a large number of oxygen vacancies caused by excess Zn and Mg atoms, while the weaker peak is obtained in the ultraviolet band.     

First-principles study of electronic and optical properties in wurtzite Zn1-xCuxO

We perform a first-principles simulation to study the electronic and optical properties of wurtzite Zn1 xCuxO.The simulations are based upon the Perdew-Burke-Ernzerhof form of generalised gradient approximation within the density functional theory.Calculations are carried out in different concentrations.With increasing Cu concentration,the band gap of Zn1 xCuxO decreases due to the shift of valence band.The imaginary part of the dielectric function indicates that the optical transition between O 2p states in the highest valence band and Zn 4s states in the lowest conduction band shifts to the low energy range as the Cu concentration increases.Besides,it is shown that the insertion of Cu atom leads to redshift of the optical absorption edge.Meanwhile,the optical constants of pure ZnO and Zn0.75Cu0.25O,such as loss function,refractive index and reflectivity,are discussed.     

A study on strain affecting electronic structures and optical properties of wurtzite Mg0.25 Zn0.75O by first-principles

We have made a first principles study to investigate density of states, band structure, the dielectric function and absorption spectra of wurtzite Mg 0.25 Zn 0.75 O. The calculation is carried out in a-axis and c-axis strain changing in the range from 0.3 to -0.2 in intervals of 0.1. The results calculated from density of states show that the bottom of conduction band is always dominated by Zn 4s and the top of valence band is always dominated by O 2p in a-axis and c-axis strain. Zn 4s will shift to higher energy range when a-axis strain changes in the range from 0.3 to 0, and then shift to lower energy range when a-axis strain changes in the range from 0 to -0.2. But Zn 4s will always shift to higher energy range when c-axis strain changes in the range from 0.3 to -0.2. The variations of band gap calculated from band structure and absorption spectra are also investigated, which are consistent with the results obtained from density of states. In addition, we analyse and discuss the imaginary part of the dielectric function ε 2 .     

Modeling,simulations,and optimizations of gallium oxide on gallium-nitride Schottky barrier diodes

With technology computer-aided design(TCAD)simulation software,we design a new structure of gallium oxide on gallium-nitride Schottky barrier diode(SBD).The parameters of gallium oxide are defined as new material parameters in the material library,and the SBD turn-on and breakdown behavior are simulated.The simulation results reveal that this new structure has a larger turn-on current than Ga2O3 SBD and a larger breakdown voltage than Ga N SBD.Also,to solve the lattice mismatch problem in the real epitaxy,we add a Zn O layer as a transition layer.The simulations show that the device still has good properties after adding this layer.     

Resonant nuclear reaction ~(23)Mg(p,γ) ~(24)Al in strongly screening magnetized neutron star crust

Based on the relativistic theory of superstrong magnetic fields(SMF), by using three models those of Lai(LD), Fushiki(FGP), and our own(LJ), we investigate the influence of SMFs due to strong electron screening(SES) on the nuclear reaction ~(23)Mg(p,γ) ~(24)Al in magnetars. In a relatively low density environment(e.g., ρ_7 0.01)and 1 B_(12) 10~2, our screening rates are in good agreement with those of LD and FGP. However, in relatively high magnetic fields(e.g., B_(12) 10~2), our reaction rates can be 1.58 times and about three orders of magnitude larger than those of FGP and LD, respectively(B_(12), ρ~7 are in units of 10~(12)G, 10~7 g cm~(-3)). The significant increase of strong screening rate can imply that more ~(23)Mg will escape from the Ne-Na cycle due to SES in a SMF. As a consequence,the next reaction, ~(24)Al(+β, ν) ~(24)Mg, will produce more ~(24)Mg to participate in the Mg-Al cycle. Thus, it may lead to synthesis of a large amount of A20 nuclides in magnetars.     

Growth temperature dependent evolutions of microstructural, optical and magnetic properties of Zn0.75Co0.25O films

Zn0.75Co0.25O films are fabricated via reactive electron beam evaporation. The influence of growth temperature on the microstructural, optical and magnetic properties of Zn0.75Co0.25O films is investigated by using x-ray diffraction, selected area electron diffraction, field emission scanning electron microscope, high resolution transmitting electron microscope, photoluminescence （PL）, field dependent and temperature dependent DC magnetization, and x-ray photoelectron spectroscopy （XPS）. It is shown that Zn0.75Co0.25O films grown at low temperatures （250-350℃） are of single-phase wurtzite structure. Films synthesized at 300 or 350℃ reveal room temperature （RT） ferromagnetism （FM）, while su for 250℃ fabricated films is found above 56 K. PL and XPS investigations show favour towards the perspective that the O-vacancy induced spin-split impurity band mechanism is responsible for the formation of RT FM of Zn0.75Co0.25O film, while the superparamagnetism of 250℃ fabricated film is attributed to the small size effect of nanoparticles in Zn0.75Co0.25O film.     

Screening influence on the Stark effect of impurity states in strained wurtzite GaN/AlxGa1-xN heterojunctions under pressure

The screening effect of the random-phase-approximation on the states of shallow donor impurities in free strained wurtzite GaN/Al x Ga 1 x N heterojunctions under hydrostatic pressure and an external electric field is investigated by using a variational method and a simplified coherent potential approximation.The variations of Stark energy shift with electric field,impurity position,Al component and areal electron density are discussed.Our results show that the screening dramatically reduces both the blue and red shifts as well as the binding energies of impurity states.For a given impurity position,the change in binding energy is more sensitive to the increase in hydrostatic pressure in the presence of the screening effect than that in the absence of the screening effect.The weakening of the blue and red shifts,induced by the screening effect,strengthens gradually with the increase of electric field.Furthermore,the screening effect weakens the mixture crystal effect,thereby influencing the Stark effect.The screening effect strengthens the influence of energy band bending on binding energy due to the areal electron density.     

Effects of optical interference and annealing on the performance of poly （3-hexylthiophene）： fullerene based solar cells

<正>In this paper,the effects of optical interference and annealing on the performance of P3HT:PCBM based organic solar cells are studied in detail.Due to the optical interference effect,short circuit current density(J_SC) shows obvious oscillatory behaviour with the variation of active layer thickness.With the help of the simulated results,the devices are optimized around the first two optical interference peaks.It is found that the optimized thicknesses are 80 and 208 nm.The study on the effect of annealing on the performance indicates that post-annealing is more favourable than pre-annealing.Based on post-annealing,different annealing temperatures are tested.The optimized annealing condition is 160℃for 10 min in a nitrogen atmosphere.The device shows that the open circuit voltage V-（OC） achieves about 0.65V and the power conversion efficiency is as high as 4.0%around the second interference peak.     

Transient simulation and analysis of current collapse due to trapping effects in AlGaN/GaN high-electron-mobility transistor

In this paper, two-dimensional(2D) transient simulations of an Al Ga N/Ga N high-electron-mobility transistor(HEMT)are carried out and analyzed to investigate the current collapse due to trapping effects. The coupling effect of the trapping and thermal effects are taken into account in our simulation. The turn-on pulse gate-lag transient responses with different quiescent biases are obtained, and the pulsed current–voltage(I–V) curves are extracted from the transients. The experimental results of both gate-lag transient current and pulsed I–V curves are reproduced by the simulation, and the current collapse due to the trapping effect is explained from the view of physics based on the simulation results. In addition, the results show that bulk acceptor traps can influence the gate-lag transient characteristics of Al Ga N/Ga N HEMTs besides surface traps and that the thermal effect can accelerate the emission of captured electrons for traps. Pulse transient simulation is meaningful in analyzing the mechanism of dynamic current collapse, and the work in this paper will benefit the reliability study and model development of Ga N-based devices.     

Dynamic scaling and optical properties of Zn（S,O, OH） thin film grown by chemical bath deposition

The scaling behavior and optical properties of Zn(S, O and OH) thin films deposited on soda-lime glass substrates by chemical bath deposition method were studied by combined roughness measurements, scanning electron microscopy and optical properties measurement. From the scaling behaviour, the value of growth scaling exponent β , 0.38±0.06, was determined. This value indicated that the Zn(S, O, OH) film growth in the heterogeneous process was influenced by the surface diffusion and shadowing effect. Results of the optical properties measurements disclosed that the transmittance of the film was in the region of 70%-88% and the optical properties of the film grown for 40 min were better than those grown under other conditions. The energy band gap of the film deposited with 40 min was around 3.63 eV.     

Depth Dependence of Tetragonal Distortion of a ZnO/Mg0.1Zn0.90/ZnO Heterostructure Studied by Rutherford Backscattering/Channeling

Rutherford backscattering and channeling are used to characterize the structure of a ZnO/Mg0.1Zn0.90/ZnO heterostructare grown on a sapphire （0001） substrate by rf plasma-assisted molecular beam epitaxy. The results show that the Mg0.1Zn0.90 layer has the same hexagonal wurtzite structure as the underlying ZnO layer, and the heterostructure has a good crystalline quality with xmin = 5%, which is the ratio of the backscattering yields of aligned and random spectra in the near-surface region. Using the channeling angular scan around an off-normal （1213） axis in the {1010} plane of both ZnO and MgZnO layer, the tetragonal distortion εT, which is caused by the elastic strain in the epilayer, is determined. The depth dependence of εT is obtained by using this technique. It can clearly be seen that the elastic strain rapidly decreases with the increase in thickness of the ZnO film in the early growth stage and becomes slightly larger in the region of the Mg0.1Zn0.9O layer.     

Electronic structure and optical properties of Mg_xZn_(1-x)S bulk crystal using first-principles calculations

We perform the first-principles calculations within the framework of density functional theory to determine the elec- tronic structure and optical properties of MgxZnl-xS bulk crystal. The results indicate that the electronic structure and optical properties of MgxZnl_xS bulk crystal are sensitive to the Mg impurity composition. In particular, the MgxZnl-xS bulk crystal displays a direct band structure and the band gap increases from 2.05 eV to 2.91 eV with Mg dopant compo- sition value x increasing from 0 to 0.024. The S 3p electrons dominate the top of valence band, while the Zn 4s electrons and Zn 3p electrons occupy the bottom of conduction band in MgxZnl_xS bulk crystal. Moreover, the dielectric constant decreases and the optical absorption peak obviously has a blue shift. The calculated results provide important theoretical guidance for the applications of MgxZn1-xS bulk crystal in optical detectors.     

Pressure—Induced Shifts of Energy Spectra of α—Al2O3：Mn^4＋

By making use of the diagonalization of the complete d^3 energy matriz in a trigonally distorted cubic-field and the theory of pressure-induced shifts (PS) of energy spectra,the whole energy spectrum of α-Al2O3:Mn^4 and PS of levels have been calculated.All the calculated results are in excdellent agreement with the experimental data.The comparison between the results of α-Al2O3:Mn^4 and ruby has been made.It is found that on one hand,R1-line and R2-line PS of α-Al2O3:Mn^4 and ruby are linear in pressure over 0-100 kbar,and their values of the principal parameter for PS are very close to each other.On the other hand,the sensitivities of R1-line and R2-line PS of α-Al2O3:Mn^4 are higher than those of ruby respectively,which comes mainly from the difference between the values of parameters at normal pressure of two crystals;moreover,the expansion of d-electron wavefunctions of α-Al2O3:Mn^4 with compression is slightly larger than the one of ruby,and the effective charge experienced by d-electrons of α-Al2O3:Mn^4 decreases with compression more rapidly than the one of ruby.In the final analysis,all these can be explained in terms of the facts that the two crystals are doped α-Al2O3 with two isoelectronic ions;the strengths of the crystal field and covalency of α-Al2O3:Mn^4 are larger than those of ruby respectively,due to the charge of Mn^4 to be larger than that of Cr^3 .     

Oxygen vacancy formation and migration in Sr- and Mg-doped LaGaO₃ : a density functional theory study

Oxygen vacancy formation and migration in La0.9 Sr0.1 Ga0.8 Mg0.2O3δ (LSGM) with various crystal symmetries (cubic, rhombohedral, orthorhombic, and monoclinic) are studied by employing first-principles calculations based on density functional theory (DFT). It is shown that the cubic LSGM has the smallest band gap, oxygen vacancy formation energy, and migration barrier, while the other three structures give rise to much larger values for these quantities, implying the best oxygen ion conductivity of the cubic LSGM among the four crystal structures. In our calculations, one oxygen vacancy migration pathway is considered in the cubic and rhombohedral structures due to all the oxygen sites being equivalent in them, while two vacancy migration pathways with different migration barriers are found in the orthorhombic and monoclinic symmetries owing to the existence of nonequivalent O1 and O2 oxygen sites. The migration energies along the migration pathway linking the two O2 sites are obviously lower than those along the pathway linking the O1 and O2 sites. Considering the phase transitions at high temperatures, the results obtained in this paper can not only explain the experimentally observed different behaviours of the oxygen ionic conductivity of LSGM with different symmetries, but also predict the rational crystal structures of LSGM for solid oxide fuel cell applications.