Lu-Eu共掺杂Ga2O3的光电性质的第一性原理计算

宽禁带半导体β-Ga₂O₃因为具有优良的物理化学性能而成为研究热点.本文基于DFT(Density Functional Theory)的第一性原理方法，先采用PBE(Perdew-Burke-Ernzerhof)中的GGA(Generalized Gradient Approximation)和GGA+U(Generalized Gradient Approximation-Hubbard U)的方法计算了本征β-Ga₂O₃,Lu掺杂浓度为12.5%的β-Ga₂O₃及Lu-Eu共掺杂浓度为25%的β-Ga₂O₃结构的晶格常数、能带结构和体系总能量.发现采用GGA+U的方法计算的带隙值更接近实验值，于是采用GGA+U的方法计算了本征β-Ga₂O₃,Lu掺杂的β-Ga₂O₃以及Lu-Eu共掺杂的β-Ga₂O...

First-principles study on the photoelectric properties of Lu-Eu co-doped β-Ga2O3

Wide band gap semiconductor β-Ga2O3 has become a research hotspot because of its excellent physical and chemical properties. Based on the first-principle method of density functional theory, the band structures, lattice constants and total energies of intrinsic β-Ga2O3, Lu-doped β-Ga2O3 at a doping concentration of 12.5 at% and Lu-Eu co-doped β-Ga2O3 at a doping concentration of 25 at% structures were calculated by GGA (Generalized Gradient Approximation) and GGA+U (Generalized Gradient Approximation-Hubbard U) methods in PBE (Perdew-Burke-Ernzerhof). It is found that the band gap calculated by the GGA+U method is closer to the experimental value, so the GGA+U method was used to calculate the basic physical properties,such as the density of states, dielectric function, absorption spectrum and reflectance, for the intrinsic β-Ga2O3, Lu-doped β-Ga2O3 and Lu-Eu co-doped β-Ga2O3 systems .The results show that the band gap of β-Ga2O3 is 4.24 eV, the band gap of Lu-doped β-Ga2O3 at a doping concentration of 12.5 at% is 2.23 eV, and the band gap of Lu-Eu co-doped β-Ga2O3 at a doping concentration of 25 at% is 0.9 eV. All of these are direct band gap semiconductors. The doping does not change the band gap mode of β-Ga2O3. The calculation results of optical properties show that the absorption coefficient and reflectance of Lu-doped β-Ga2O3 at a doping concentration of 12.5 at% and Lu-Eu co doped β-Ga2O3 at a doping concentration of 25 at% are stronger than those of intrinsic β-Ga2O3 in the low energy region. The absorption coefficient and reflectance of Lu-Eu-doped β-Ga2O3 are slightly stronger than Lu-doped β-Ga2O3, indicating that Lu-Eu co-doped β-Ga2O3 materials are likely to be used in the manufacture of infrared photoelectronic devices.