First-principles study on the optoelectronic properties of rare-earth elements Lu and Sc doped GaN
Based on density functional theory,the generalized gradient approximation(GGA+U)plane wave supersoft pseudopotential method was used to calculate the electronic structures and optical properties of intrinsic GaN and rare earth elements Lu and Sc doped GaN systems.The calculated band gap of intrinsic GaN is 3.37 eV,which is close to the experimental value(3.39 eV).After Lu doping,the band gap of the GaN system is narrowed,while Sc doping induces deep-level impurities and the band gap widens,but it is still a direct band gap semiconductor.The lattice constants and volume increase,and the impurity band is generated near the Fermi level.The static dielectric constants of Lu and Sc doped GaN systems are higher than those of intrinsic GaN(4.50).The imaginary part of the electric constant after Lu or Sc doping shifts to the left as a whole,and the light absorption edge moves to the low-energy direction,resulting in a red-shift phenomenon.The calculation results provide a theoretical basis for the development and research of rare earth elements Lu and Sc doped GaN high-voltage optoelectronic materials.
万方数据
维普
