Photovoltaic application of the V, Cr and Mn-doped cadmium thioindate

Highlights: • The V, Cr and Mn-doped cadmium thioindate present intermediate bands within of the energy band gap. • The substitutional energies are favorable for some sites in the host spinel. • Depending on the site substitution, these bands are full, empty or partially-full. • The number of possible inter-band transitions increases. • The absorption coefficients show that it could increase the solar-light absorption with respect to the host. -- Abstract: The CdIn2S4 spinel semiconductor is a potential photovoltaic material due to its energy band gap and absorption properties. These optoelectronic properties can be potentiality improved by the insertion of intermediate states into the energy bandgap. We explore this possibility using M = Cr, V and Mn as an impurity. We analyze with first-principles almost all substitutions of the host atoms by M at the octahedral and tetrahedral sites in the normal and inverse spinel structures. In almost all cases, the impurities introduce deeper bands into the host energy bandgap. Depending on the site substitution, these bands are full, empty or partially-full. It increases the number of possible inter-band transitions and the possible applications in optoelectronic devices. The contribution of the impurity states to these bands and the substitutional energies indicate that these impurities are energetically favorable for some sites in the host spinel. The absorption coefficients in the independent-particle approximation show that these deeper bands open additional photon absorption channels. It could therefore increase the solar-light absorption with respect to the host