Estudo Ab-initio das propriedades estruturais e eletrônicas das delafossitas CuAlO₂, CuGaO₂ e CuInO₂: influência da dopagem de Ca e Ga

Abstract

Due to the growing demand for sustainable energy sources, more efficient materials for photovoltaic applications are emerging. Among these materials, the delafossites CuAlO₂, CuGaO₂, and CuInO₂ have shown promising results as p-type semiconductors, with potential applications in photovoltaic cells and other optoelectronic devices. Ab initio simulations based on DFT were performed in order to evaluate the structural and electronic properties of these three materials, as well as to analyze the effects of gallium doping in CuAlO₂ and calcium doping in CuInO₂. The results elucidate the structural and electronic variations associated with the increase in the atomic radius of the trivalent cation in the crystal lattice and show improved agreement with literature data when the Hubbard U correction parameter is applied. It was verified that calcium doping in CuInO₂ is promising for achieving p-type conductivity, whereas gallium doping in CuAlO₂ was not efficient for this purpose.