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.     

First-principles study of the optical properties of defect electronic structure and chalcopyrite CdGa2Te4

<正>The electronic and optical properties of the defect chalcopyrite CdGa₂Te₄ compound are studied based on the first-principles calculations.The band structure and density of states are calculated to discuss the electronic properties and orbital hybridized properties of the compound.The optical properties,including complex dielectric function,absorption coefficient,refractive index,reflectivity,and loss function,and the origin of spectral peaks are analysed based on the electronic structures.The presented results exhibit isotropic behaviours in a low and a high energy range and an anisotropic behaviour in an intermediate energy range.     

Microstructure,optical,and photoluminescence properties ofβ-Ga2O3films prepared by pulsed laser deposition under different oxygen partial pressures

Theβ-Ga₂O₃films are prepared on polished Al₂O₃(0001)substrates by pulsed laser deposition at different oxygen partial pressures.The influence of oxygen partial pressure on crystal structure,surface morphology,thickness,optical properties,and photoluminescence properties are studied by x-ray diffraction(XRD),atomic force microscope(AFM),scanning electron microscope(SEM),spectrophotometer,and spectrofluorometer.The results of x-ray diffraction and atomic force microscope indicate that with the decrease of oxygen pressure,the full width at half maximum(FWHM)and grain size increase.With the increase of oxygen pressure,the thickness of the films first increases and then decreases.The room-temperature UV-visible(UV-Vis)absorption spectra show that the bandgap of theβ-Ga₂O₃film increases from4.76 e V to 4.91 e V as oxygen pressure decreasing.Room temperature photoluminescence spectra reveal that the emission band can be divided into four Gaussian bands centered at about 310 nm(~4.0 e V),360 nm(~3.44 e V),445 nm(~2.79 e V),and 467 nm(~2.66 e V),respectively.In addition,the total photoluminescence intensity decreases with oxygen pressure increasing,and it is found that the two UV bands are related to self-trapped holes(STHs)at O1 sites and between two O2-s sites,respectively,and the two blue bands originate from V_Ga^2-at Ga1 tetrahedral sites.The photoluminescence mechanism of the films is also discussed.These results will lay a foundation for investigating the Ga₂O₃film-based electronic devices.     

Orientation effects on the bandgap and dispersion behavior of 0.91Pb（Zn_（1/3）Nb_（2/3））O_3-0.09PbTiO_3 single crystals

0.91Pb(Zn_1/3Nb_2/3)O₃--0.09PbTiO₃ (PZN--9%PT) single crystals with different orientations are investigated by using a spectroscopic ellipsometer, and the refractive indices and the extinction coefficients are obtained. The Sellmeier dispersion equations for the refractive indices are obtained by the least square fitting, which can be used to calculate the refractive indices in a low absorption wavelength range. Average Sellmeier oscillator parameters E_o, $\lambda$_o, S_o, and E_d are calculated by fitting with the single-term oscillator equation, which are related directly to the electronic energy band structure. The optical energy bandgaps are obtained from the absorption coefficient spectra. Our results show that the optical properties of [001] and [111] poled crystals are very similar, but quite different from those of the [011] poled crystal.     

Synthesis and microwave absorption properties of graphene-oxide(GO)/polyaniline nanocomposite with Fe3O4 particles

In order to investigate the impedance matching properties of microwave absorbers,the ternary nanocomposites of GO/PANI/Fe₃O₄（GPF） are prepared via a two-step method,GO/PANI composites are synthesized by dilute polymerization in the presence of aniline monomer and GO,and GO/PANI/Fe₃O₄ is prepared via a co-precipitation method.The obtained nanocomposites are characterized by scanning electron microscopy（SEM）,X-ray diffraction（XRD）,and Fourier transform infrared spectroscopy（FTIR）,respectively.The microwave absorbability reveals enhanced microwave absorption properties compared with GO,PANI,and GO/PANI.The maximum reflection loss of GO/PANI/Fe₃O₄ is up to-27 dB at 14 GHz with its thickness being 2 mm,and its absorption bandwidths exceeding-10 dB are more than 11.2 GHz with its thickness values being in the range from 1.5 mm-4 mm.It provides that GO/PANI/Fe₃O₄ can be used as an attractive candidate for microwave absorbers.     

LECTRONIC STRUCTURE STUDIES OF Bi2Sr2CaCu2-xSnxO8+δ SYSTEM

Photoemission measurements have been carried out for Bi₂Sr₂CaCu_2-xSn_xO_8+δ system with conventional x-ray photoemission spectroscopy for core-level spectra and synchrotron radiation photoemission spectroscopy for valence band. With Sn doping, all core levels shift differently in binding energy, and the intensity near fermi energy becomes smaller in valence hand. From the experiment, we can deduce that the shifts of all core levels and valence hands may involve some other mechanisms, such ms electrostatic effects, in addition to binding energy referencing effects. We argue that the chemical environment plays a crucial role in the electronic structure of high-temperature superconductors.     

Enhancing the thermal conductivity of polymer-assisted deposited Al2O3 film by nitrogen doping

<正>Polymer-assisted deposition technique has been used to deposit Al₂O₃ and N-doped Al₂O₃（AlON） thin films on Si（100） substrates.The chemical compositions,crystallinity,and thermal conductivity of the as-grown films have been characterized by X-ray photoelectron spectroscopy（XPS）,X-ray diffraction（XRD）,and 3-omega method,respectively. Amorphous and polycrystalline Al₂O₃ and AlON thin films have been formed at 700℃and 1000℃.The thermal conductivity results indicated that the effect of nitrogen doping on the thermal conductivity is determined by the competition of the increase of Al-N bonding and the suppression of crystallinity.A 67%enhancement in thermal conductivity has been achieved for the samples grown at 700℃,demonstrating that the nitrogen doping is an effective way to improve the thermal performance of polymer-assisted-deposited Al₂O₃ thin films at a relatively low growth temperature.     

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.     

First-principles study on with nitrogen and anatase TiO2 codoped praseodymium

<正>The crystal structures,electronic structures and optical properties of nitrogen or/and praseodymium doped anatase TiO₂ were calculated by first principles with the plane-wave ultrasoft pseudopotential method based on density functional theory.Highly efficient visible-light-induced nitrogen or/and praseodymium doped anatase TiO₂ nanocrystal photocatalyst were synthesized by a microwave chemical method.The calculated results show that the photocatalytic activity of TiO₂ can be enhanced by N doping or Pr doping,and can be further enhanced by N+Pr codoping.The band gap change of the codoping TiO₂ is more obvious than that of the single ion doping,which results in the red shift of the optical absorption edges.The results are of great significance for the understanding and further development of visible-light response high activity modified TiO₂ photocatalyst.The photocatalytic activity of the samples for methyl blue degradation was investigated under the irradiation of fluorescent light.The experimental results show that the codoping TiO₂ photocatalytic activity is obviously higher than that of the single ion doping.The experimental results accord with the calculated results.     

Single crystal growth and electronic structure of Rh-doped Sr3Ir2O7

Ruddlesden-Popper iridate Sr₃Ir₂O₇ is a spin–orbit coupled Mott insulator. Hole doped Sr₃Ir₂O₇ provides an ideal platform to study the exotic quantum phenomena that occur near the metal–insulator transition(MIT) region. Rh substitution of Ir is an effective method to induce hole doping into Sr₃Ir₂O₇ . However, the highest doping level reported in Sr3(Ir1-xRhx)2O7 single crystals was only around 3%,...     

ELECTRONIC STRUCTURE OF Hg0.8Pb0.2Ba2Ca2Cu3O8+δ: THE ROLE OF Pb DOPING,OXYGEN DOPING AND HIGH PRESSURE

The effects of Pb doping, oxygen doping ($\delta$= 0.1,0.2,0.4 and 0.5) and high pressate (4, 8, 15 and 20GPa) on the electronic structure of Hg_0.8Pb_0.2Ba₂Ca₂Cu₃O_8+δ have been examined by the recursion method. Our calculations show that Pb doping only decreases the hole concentration slightly and oxygen doping increases the hole concentration monotonically and significantly as δ varies from 0 to 0.5, with each excess oxygen atom contributing about 1.7 holes to the CuO₂ layers. The optimal δ is estimated to be around 0.4, The hole conceatration increases initially with pres-sure but decreases as P > 8GPa (i.e., dn/dP does change sign at ～ 8GPa). The suppressed T_c(P) by Pb substitution has to be described in the modified Neumeier's model.     

Effect of Si δ-Doping on the Linear and Nonlinear Optical Absorptions and Refractive Index Changes in InAlN/GaN Single Quantum Wells

In the framework of effective mass approximation,we theoretically investigate the electronic structure of the Si S-doped InAIN/GaN single quantum well by solving numerically the coupled equations Schr(o|¨)dinger-Poisson self-consistently.The linear,nonlinear optical absorption coefficients and relative refractive index changes are calculated as functions of the doping concentration and its thickness.The obtained results show that the position and the amplitude of the linear and total optical absorption coefficients and the refractive index changes can be modified by varying the doping concentration and its thickness.In addition,it is found that the maximum of the optical absorption can be red-shifted or blue-shifted by varying the doping concentration.The obtained results are important for the design of various electronic components such as high-power FETs and infrared photonic devices.     

Optical and electrical properties of Sb-doped β-Ga2O3 crystals grown by OFZ method

Sb-doped β-Ga₂O₃ crystals were grown using the optical floating zone(OFZ) method.X-ray diffraction data and X-ray rocking curves were obtained,and the results revealed that the Sb-doped single crystals were of high quality.Raman spectra revealed that Sb substituted Ga mainly in the octahedral lattice.The carrier concentration of the Sb-doped single crystals increased from 9.55 × 10¹⁶ to 8.10 × 10¹⁸ cm^-3,the electronic mobility depicted a dec...     

Structural, electronic and vibrational properties of indium oxide clusters

Geometric, electronic and vibrational properties of the most stable and energetically favourable configurations of indium oxide clusters In_mO_n (1≤m, n≤4) are investigated using density functional theory. The lowest energy geometries prefer the planar arrangement of the constituent atoms with a trend to maximize the number of ionic In-O bonds. Due to the charge transfer from In to O atoms, the electrostatic repulsion occurs between the atoms with the same kind of charge. The minimization of electrostatic repulsion and the maximization of In-O bond number compete between each other and determine the location of the isometric total energy. The most stable linear In-O-In-O structure of In₂O₂ cluster is attributed to the reduced electrostatic repulsive energy at the expense of In-O bond number, while the lowest energy rhombus-like structure of In₂O₃ cluster reflects the maximized number of In-O bonds. Furthermore, the vibrational frequencies of the lowest energy clusters are calculated and compared with the available experimental results. The energy gap and the charge density distribution for clusters with varying oxygen/indium ratio are also discussed.     

A study of GaN MOSFETs with atomic-layer-deposited A1203 as the gate dielectric

Accumulation-type GaN metal-oxide-semiconductor field-effect transistors （MOSFETs） with atomic-layerdeposited Al₂O₃ gate dielectrics are fabricated.The device,with atomic-layer-deposited Al₂O₃ as the gate dielectric,presents a drain current of 260 mA/mm and a broad maximum transconductance of 34 mS/mm,which are better than those reported previously with Al₂O₃ as the gate dielectric.Furthermore,the device shows negligible current collapse in a wide range of bias voltages,owing to the effective passivation of the GaN surface by the Al₂O₃ film.The gate drain breakdown voltage is found to be about 59.5 V,and in addition the channel mobility of the n-GaN layer is about 380 cm2 /Vs,which is consistent with the Hall result,and it is not degraded by atomic-layer-deposition Al₂O₃ growth and device fabrication.     

First-principles study of structural,electronic and optical properties of ZnF_2

The structural, electronic, and optical properties of rutile-, CaC12-, and PdF2-ZnF2 are calculated by the plane-wave pseudopotential method within the density functional theory. The calculated equilibrium lattice constants are in reasonable agreement with the available experimental and other calculated results. The band structures show that the rutile-, CaCl2-, and PdF2-ZnF2 are all direct band insulator. The band gaps are 3.63, 3.62, and 3.36 eV, respectively. The contribution of the different bands was analyzed by the density of states. The Mulliken population analysis is performed. A mixture of covalent and weak ionic chemical bonding exists in ZnF2. Furthermore, in order to understand the optical properties of ZnF2, the dielectric function, absorption coefficient, refractive index, electronic energy loss spectroscopy, and optical reflectivity are also performed in the energy range from 0 to 30 eV. It is found that the main absorption parts locate in the UV region for ZnF2. This is the first quantitative theoretical prediction of the electronic and optical properties of ZnF2 compound, and it still awaits experimental confirmation.     

Enhanced near infrared emission in water-soluble NdF3 nanocrystals by Ba2+ doping

A simple and efficient method for the synthesis of water-soluble NdF3 and NdF3:Ba2+ nanocrystals under hydrothermal conditions is established. The method involves the coating of the nanocrystals with a layer of hydrophilic polymer polyvinylpyrrolidone (PVP). The as-prepared products are characterized by powder X-ray diffraction, field emission scanning electronic microscopy, Fourier transform infrared spectroscopy, and photoluminescence spectroscopy. The PVP coating transforms the nanocrystals into a biocompatible material and improves the fluorescence intensity of NdF3 in the near infrared (NIR) region. The morphology of the nanoparticles changes, whereas the fluorescence intensity of NdF3 in the NIR region increases when a small amount of Ba2+ is doped into the NdF3/PVP nanoparticles.     

THE SCREENING EFFECT OF PHONON MODES IN HIGH-Tc OXIDE SUPERCONDUCTOR

This paper presents three different kinds of infrared (IR) spectra of oxide materials. The first one is the IR reflection spectra of Ti₂Ba₂Ca₂Cu₃O₁₀ superconducting film at the incident angles 7°, 12° and 30°. The second one is the IR spectra of nonsuperconducting ceramic materials YBa₂Cu₃O₆ and PrBa₂Cu₃O₇. The third one is the IR spectra of superconductor YBa₂Cu₃O_7-δ and of its film with the c-axis perpendicular to the film plane, as well as the changes in the spectra of these materials after annealing at different temperatures. It is found that in the spectra of high-T_c oxide superconductor, only the phonon modes along c-axis can be observed while the modes in a-b plane are absent. But in the spectra of nonsuperconductors the modes in a-b plane can be observed, particularly in the absorption spectra of the semiconductor YBa₂Cu₃O₆, all eleven allowed IR active modes have been detected. We suggest that the above experimental phenomena may result from the fact that the phonon modes vibrating in the a-b plane of the high-T_c oxide superconducting materials are almost screened by the free carriers which can move only in a-b plane.     

Cu-N共掺β-Ga2O3的光电性质的第一性原理计算

基于密度泛函理论,本文通过OTFG赝势方法计算了本征β-Ga₂O₃以及Cu-N共掺后β-Ga₂O₃的晶格常数、电子结构以及光学特性.计算结果表明本征β-Ga₂O₃的禁带宽度为4.5 eV;Cu和N掺入β-Ga₂O₃后属于受主杂质,并且引入了深受主能级,这表明Cu-N共掺后β-Ga₂O₃变为p型半导体材料;光学性质计算结果表明本征β-Ga₂O₃的静介电函数为2.5,掺杂后β-Ga₂O₃的静介电函数增大,对电荷的存储能力增强;此外,Cu-N的共掺对β-Ga₂O₃的吸收系数、反射率在能量较低的区域的影响较大,而对能量较高的区域影响较小.     

Effect of Mg and Fe Doping on Optical Absorption of LiNbO3 Crystal through First Principles Calculations

Using first principles calculations, we investigate the structural, optical, and electronic properties of LiNbO3 （LN） and M doped LN （M=Mg, Fe）. The density of states are calculated to analyze the effect of doping Mg and Fe ions on the absorption spectra and electronic properties of LN. The results show an ultraviolet shift in the optical absorption edge of Mg-doped LN compared with that of intrinsic LN. On the contrary, the absorption edge of Fe-doped LN crystal reveals a red shift. The optical absorption spectra show an improved optical response in the visible range for Mg-doped LN, which significantly differs from that obtained for Fe-doped LN. The electronic excitations from the valence band to the conduction band of LN leads to an improved optical absorption response in the visible region as observed experimentally. The obvious changes of the doped LN crystal are found in some cases, which provide a helpful guide for preparing doped LN crystal.