Electronic structure and optical properties of Lu, Ac doped GaN from first-principles study

Abstract

Planar wave pseudopotential (PWP) method and generalized gradient approximation (GGA) based on density functional theory (DFT). In this paper, the bond length and bond angle, energy band structure, density of states (DOS) and optical properties of Lu and Ac doped wurtzite (Wz) gallium nitride (GaN) crystals are comprehensively calculated. The effect of doping on the photoelectric properties of GaN crystals is discussed in detail in theory. The results show that the rare earth element Lu-doped GaN crystal forms a direct bandgap semiconductor, while the rare earth element Ac-doped GaN crystal forms an indirect bandgap semiconductor. The dielectric function ε(ω), reflectivity R(ω), absorption coefficient α(ω) and energy loss function L(ω) of rare earth doped GaN crystals are comprehensively analyzed. Expanded the response range of GaN to visible light. The luminescence mechanism of GaN crystals is explained by analyzing the band structure and optical properties of rare earth doped GaN crystals. Provide theoretical guidance for the future production of GaN photodiodes and power devices in the industrial field.