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.     

Effects of charge on the structures and spin moments of Nil3 cluster

The structural stability and magnetic properties of the icosahedral Ni13, Ni13^＋1 and Ni13^-1 clusters have been obtained by utilizing all-electron density functional theory with the generalized gradient approximations for the exchange-correlation energy. The calculated results show that the ground states of neutral and charged clusters all favour a D3d structure, a distorted icosahedron, due to the Jahn-Teller effect. The radial distortions caused by doping one electron and by doping one hole are opposite to each other. Doping one electron will result in a 1/2 decrease and doping one hole will result in a 1/2 increase of the total spin. Both increasing interatomic spacing and decreasing coordination will lead to an enhancement of the spin magnetic moments for Nil3 clusters.     

Low-resistance Ohmic contact on polarization-doped AIGaN/GaN heterojunction

High electronic density is achieved by polarization doping without an impurity dopant in graded AIGaN films. Low specific contact resistance is studied on the polarization-doped A1GaN/GaN heterojunctions by using the transmission line method （TLM）. The sheet density of polarization-doped A1GaN/GaN heterojunction is 6 × 10 14 cm-2 at room temperature. The linearly graded material structure is demonstrated by X-ray diffraction. The cartier concentration and mobility are characterized by a temperature-dependent Hall measurement. Multiple-layer metal （Ti/A1/Ti/Au） is deposited and annealed at 650 ℃ to realize the Ohmic contacts on the graded A1GaN/GaN heterojunctions.     

Investigation into the Energy Band Diagram and Charge Distribution in A1GaN／GaN Double Heterostructures by Self-Consistent Poisson-Schroedinger Calculations

The energy band diagram and charge distribution of the unintentional doped AIGaN/GaN/AIGaN/GaN double heterostructure were obtained by self-consistent Poisson Schroedinger calculations. The severe band tilting and high two-dimensional electron gas (2DEG) density mainly attribute to the large internal polarization intensity,which is c/ose to a linear function orAl composition. The influence orAl composition is investigated. The results show that band tilting enlarges and 2DEG gains with AI composition, and two-dimensional hole gas occurs when AI composition reaches a certain extent. The influence orAl composition and two-dimensional hole gas (2DHG)on devices is discussed.     

Low-resistance Ohmic contact on polarization-doped AlGaN/GaN heterojunction

High electronic density is achieved by polarization doping without an impurity dopant in graded AlGaN films. Low specific contact resistance is studied on the polarization-doped AlGaN/GaN heterojunctions by using the transmission line method(TLM). The sheet density of polarization-doped AlGaN/GaN heterojunction is 6×1014cm-2at room temperature.The linearly graded material structure is demonstrated by X-ray diffraction. The carrier concentration and mobility are characterized by a temperature-dependent Hall measurement. Multiple-layer metal(Ti/Al/Ti/Au) is deposited and annealed at 650°C to realize the Ohmic contacts on the graded AlGaN/GaN heterojunctions.     

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.     

Effect of Al Doping in the InGaN/GaN Multiple Quantum Well Light Emitting Diodes Grown by Metalorganic Chemical Vapour Deposition

The effect of Al doping in the GaN layer of InGaN/GaN multiple quantum-well light emitting diodes （LEDs） grown by metalorganic chemical vapour deposition is investigated by using photoluminescence （PL） and highresolution x-ray diffraction. The full width at half maximum of PL of A1 doped LEDs is measured to be about 12nm. The band edge photoluminescence emission intensity is enhanced significantly. In addition, the in-plane compressive strain in the Al-doped LEDs is improved significantly and measured by reciprocal space map. The output power of Al-doped LEDs is 130mW in the case of the induced current of 200mA.     

Understanding of impact of carbon doping on background carrier conduction in GaN

The impact of carbon doping on the background carrier conduction in Ga N has been investigated. It is found that the incorporation of carbon can effectively suppress the n-type background carrier concentration as expected. Moreover,from the fitting of the temperature-dependent carrier concentration and mobility, it is observed that high nitrogen–vacancy(VN) dominates the background carrier at room temperature which consequently results in n-type conduction. The doping agent(carbon atom) occupies the nitrogen site of GaN and forms C_N deep acceptor as revealed from photoluminescence.Besides, a relatively low hole concentration is ionized at room temperature which was insufficient for the compensation of n-type background carriers. Therefore, we concluded that this background carrier concentration can be suppressed by carbon doping, which substitutes the N site of Ga N and finally decreases the V_N.     

Improved efficiency droop characteristics in an InGaN/GaN light-emitting diode with a novel designed last barrier structure

<正>In this study,the characteristics of nitride-based light-emitting diodes with different last barrier structures are analysed numerically.The energy band diagrams,electrostatic field near the last quantum barrier,carrier concentration in the quantum well,internal quantum efficiency,and light output power are systematically investigated.The simulation results show that the efficiency droop is markedly improved and the output power is greatly enhanced when the conventional GaN last barrier is replaced by an AlGaN barrier with Al composition graded linearly from 0 to 15% in the growth direction.These improvements are attributed to enhanced efficiencies of electron confinement and hole injection caused by the lower polarization effect at the last-barrier/electron blocking layer interface when the graded Al composition last barrier is used.     

Growth of Semi-Insulating GaN by Using Two-Step AIN Buffer Layer

Semi-insulating GaN is grown by using a two-step A1N buffer layer by metalorganic chemical vapour deposition. The sheet resistance of as-grown semi-insulating GaN is dramatically increased to 10^13 Ω/sq by using two-step A1N buffer instead of the traditional low-temperature GaN buffer. The high sheet resistance of as-grown GaN over 10^13 Ω/sq is due to inserting an insulating buffer layer （two-step A1N buffer） between the high-temperature GaN layer and a sapphire substrate which blocks diffusion of oxygen and overcomes the weakness of generating high density carrier near interface of GaN and sapphire when a low-temperature GaN buffer is used. The result suggests that the high conductive feature of unintentionally doped GaN is mainly contributed from the highly conductive channel near interface between GaN and the sapphire substrate, which is indirectly manifested by room-temperature photoluminescence excited by an incident laser beam radiating on growth surface and on the substrate. The functions of the two-step A1N buffer layer in reducing screw dislocation and improving crystal quality of GaN are also discussed.