In this work, we study the influence of carrier gas H2flow rate on the quality of p-type GaN grown and annealed at lower temperatures. It is found that the concentration of H atoms in Mg-doped GaN epilayer can effecti...In this work, we study the influence of carrier gas H2flow rate on the quality of p-type GaN grown and annealed at lower temperatures. It is found that the concentration of H atoms in Mg-doped GaN epilayer can effectively decrease with appropriately reducing the carrier gas H2flow rate, and a high-quality p-type GaN layer could be obtained at a comparatively low annealing temperature by reducing the carrier gas H2flow rate. Meanwhile, it is found that the intensity and wavelength of DAP peak are changed as the annealing temperature varies, which shows that the thermal annealing has a remarkable effect not only on the activation of acceptors but also on the compensation donors.展开更多
The addition and abstraction reactions of OH radical with benzoate anion are investigated by density functional theory calculations that include solvent effects using UB3LYP, UCAM-B3LYP, UmPW1PW91 and UM06-2X function...The addition and abstraction reactions of OH radical with benzoate anion are investigated by density functional theory calculations that include solvent effects using UB3LYP, UCAM-B3LYP, UmPW1PW91 and UM06-2X functionals with the 6-311++G(2d,2p) basis set. Geometry optimizations of the reactants, products and transition state species are performed for the possible reaction paths. For the addition reactions, those targeting the ipso-, ortho-, meta- and para-carbons are predicted to be exoergic. The H-atom abstraction reactions from ortho, meta and para positions are also predicted to be exoergic. On the basis of the rate constants calculated by means of the transition state theory, the H-atom abstraction reaction from the ortho position is determined to be the favored path followed by the ortho OH addition reaction.展开更多
A quantum mechanical calculation was performed to study the hydrogen atom transfer of collinear OH…O/OD…O system, for which Delves' coordinates and R-matrix propagation method were applied in a Melius-Blint pote...A quantum mechanical calculation was performed to study the hydrogen atom transfer of collinear OH…O/OD…O system, for which Delves' coordinates and R-matrix propagation method were applied in a Melius-Blint potential energy surface. The calculation result showed that the state-state H atom transfer probability comported strong oscillation phenomena and collision delay time of the title system was in the fs-ps time scale. The kinetic isotope effect was calculated in this work too.展开更多
基金Project supported by the the Science Challenge Project of China(Grant No.TZ2016003)the National Natural Science Foundation of China(Grant Nos.61674138,61674139,61604145,61574135,61574134,61474142,and 61474110)Beijing Municipal Science and Technology Project(Grant No.Z161100002116037)
文摘In this work, we study the influence of carrier gas H2flow rate on the quality of p-type GaN grown and annealed at lower temperatures. It is found that the concentration of H atoms in Mg-doped GaN epilayer can effectively decrease with appropriately reducing the carrier gas H2flow rate, and a high-quality p-type GaN layer could be obtained at a comparatively low annealing temperature by reducing the carrier gas H2flow rate. Meanwhile, it is found that the intensity and wavelength of DAP peak are changed as the annealing temperature varies, which shows that the thermal annealing has a remarkable effect not only on the activation of acceptors but also on the compensation donors.
文摘The addition and abstraction reactions of OH radical with benzoate anion are investigated by density functional theory calculations that include solvent effects using UB3LYP, UCAM-B3LYP, UmPW1PW91 and UM06-2X functionals with the 6-311++G(2d,2p) basis set. Geometry optimizations of the reactants, products and transition state species are performed for the possible reaction paths. For the addition reactions, those targeting the ipso-, ortho-, meta- and para-carbons are predicted to be exoergic. The H-atom abstraction reactions from ortho, meta and para positions are also predicted to be exoergic. On the basis of the rate constants calculated by means of the transition state theory, the H-atom abstraction reaction from the ortho position is determined to be the favored path followed by the ortho OH addition reaction.
基金Project supported by the National Natural Science Foundation of China (No. 29873023).
文摘A quantum mechanical calculation was performed to study the hydrogen atom transfer of collinear OH…O/OD…O system, for which Delves' coordinates and R-matrix propagation method were applied in a Melius-Blint potential energy surface. The calculation result showed that the state-state H atom transfer probability comported strong oscillation phenomena and collision delay time of the title system was in the fs-ps time scale. The kinetic isotope effect was calculated in this work too.
