Propriétés électroniques et optiques du GaN dopé : Une analyse par WIEN2k

Abstract

The analysis of the structural, electronic, and optical properties of pure gallium nitride (GaN) and GaN doped with aluminium (Al) and tallium (Tl) was carried out using the FP-LAPW method. The generalized gradient approximation (GGA-PBEsol) combined with the TB-mBJ potential, implemented in the WIEN2k code, was used for the calculations of the different properties. It was observed that doping GaN with Al at a concentration of 12.5% leads to the formation of wide-bandgap semiconductors, while the incorporation of Tl of the same concentration induces a reduction in the bandgap. The results also show that doping modifies the properties of GaN, particularly by shifting the absorption peaks toward blue and a red for Al and Tl dopants, respectively. This modification enhances light absorption, which could be beneficial for optoelectronic applications.