Armchair （n, n） single walled boron nitride nanotubes with n = 2-17 are studied by the density functional theory at the B3LYP/3-21G（d） level combined with the periodic boundary conditions for simulating the ultra ...Armchair （n, n） single walled boron nitride nanotubes with n = 2-17 are studied by the density functional theory at the B3LYP/3-21G（d） level combined with the periodic boundary conditions for simulating the ultra long model. The results show that the structure parameters and the formation energies bear a strong relationship to n. The fitted analytical equations are developed with correlation coefficients larger than 0.999. The energy gaps of （2, 2） and （3, 3） tubes are indirect gaps, and the larger tubes （n = 4-17） have direct energy gaps. Results show that the armchair boron nitride nanotubes （n = 2-17） are insulators with wide energy gaps of between 5.93 eV and 6.23 eV.展开更多
A stability of a nonlinear ultra-long wave and its solution are discussed in this paper by employing Burger model which is subject to heat resource. It is of interest noted that the wave solution can be described by a...A stability of a nonlinear ultra-long wave and its solution are discussed in this paper by employing Burger model which is subject to heat resource. It is of interest noted that the wave solution can be described by an equation of KDV or MKDV and that conditions for the existence of the solution are related to characteristic divergences. In addition, a wave velocity expression for nonlinear ultra-long waves and some diagnostic correlations among wave parameters have been obtained.展开更多
Recently, an effective exciton diffusion length L exceeding 100μm has been reported for organic- inorganic halide perovskites owing to both the high mobility and ultra-long lifetime of the excitons; however, the orig...Recently, an effective exciton diffusion length L exceeding 100μm has been reported for organic- inorganic halide perovskites owing to both the high mobility and ultra-long lifetime of the excitons; however, the origin of ultra-long L is still unclear in nature. In some photoelectric materials, reverse intersystem crossing （RISC） from the triplet to the singlet state can enhance the quantum yield of pho- toluminescence greatly. In this study, our theoretical investigation indicated that the energy difference △E_st between the singlet state and the triplet state of CH_3NH_3Pbl_3 was less than 0.1 eV, which represents one crucial prerequisite for the occurrence of RISC. Meanwhile, the experimental results showed that the photoluminescence lifetime increased with the increasing temperature, a typical feature of RISC. Based on this study, we put forward the hypothesis that the ultra-long lifetime of excitons in organic-inorganic halide perovskite might be caused by the RISC process. This may provide a new insight into the important photophysical properties of such novel photovoltaic materials.展开更多
基金Project supported by the National Natural Science Foundation of China (Grant No. 50572089)the Basic Research Foundation of Northwestern Polytechnical University (Grant No. JC201269)
文摘Armchair （n, n） single walled boron nitride nanotubes with n = 2-17 are studied by the density functional theory at the B3LYP/3-21G（d） level combined with the periodic boundary conditions for simulating the ultra long model. The results show that the structure parameters and the formation energies bear a strong relationship to n. The fitted analytical equations are developed with correlation coefficients larger than 0.999. The energy gaps of （2, 2） and （3, 3） tubes are indirect gaps, and the larger tubes （n = 4-17） have direct energy gaps. Results show that the armchair boron nitride nanotubes （n = 2-17） are insulators with wide energy gaps of between 5.93 eV and 6.23 eV.
文摘A stability of a nonlinear ultra-long wave and its solution are discussed in this paper by employing Burger model which is subject to heat resource. It is of interest noted that the wave solution can be described by an equation of KDV or MKDV and that conditions for the existence of the solution are related to characteristic divergences. In addition, a wave velocity expression for nonlinear ultra-long waves and some diagnostic correlations among wave parameters have been obtained.
基金The financial supports of the National Natural Science Foundation of China (grant nos. 21373042, 21677029 and 51402036)the Fundamental Research Funds for the Central Universities (grant no. DUT15YQ109)
文摘Recently, an effective exciton diffusion length L exceeding 100μm has been reported for organic- inorganic halide perovskites owing to both the high mobility and ultra-long lifetime of the excitons; however, the origin of ultra-long L is still unclear in nature. In some photoelectric materials, reverse intersystem crossing （RISC） from the triplet to the singlet state can enhance the quantum yield of pho- toluminescence greatly. In this study, our theoretical investigation indicated that the energy difference △E_st between the singlet state and the triplet state of CH_3NH_3Pbl_3 was less than 0.1 eV, which represents one crucial prerequisite for the occurrence of RISC. Meanwhile, the experimental results showed that the photoluminescence lifetime increased with the increasing temperature, a typical feature of RISC. Based on this study, we put forward the hypothesis that the ultra-long lifetime of excitons in organic-inorganic halide perovskite might be caused by the RISC process. This may provide a new insight into the important photophysical properties of such novel photovoltaic materials.
