Résumé:
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.
