Optoelectronic properties analysis of Ti-substituted GaP

A study using first principles of the electronic and optical properties of materials derived from a GaP host semiconductor where one Ti atom is substituted for one of the eight P atoms is presented. This material has a metallic intermediate band sandwiched between the valence and conduction bands of the host semiconductor for 0 < or = U < or = 8 eV where U is the Hubbard parameter. The potential of these materials is that when they are used as an absorber of photons in solar cells, the efficiency is increased significantly with respect to that of the host semiconductor. The results show that the main contribution to the intermediate band is the Ti atom and that this material can absorb photons of lower energy than that of the host semiconductor. The efficiency is increased with respect to that of the host semiconductor mainly because of the absorption from the intermediate to conduction band. As U increases, the contribution of the Ti-d orbitals to the intermediate band varies, increasing the d(z2) character at the bottom of the intermediate band.