Optical properties of novel intermediate band indium thiospinel materials by quantum mechanical calculations

Abstract

In this work we present quantum mechanic calculations using the Density Functional Theory for several transition metal substituted octahedral thiospinels derivatives of the In2S3 and MgIn2S4 compounds. The calculations predict that these materials will have a partially filled band inside the band-gap of the aforementioned semiconductors and due to that can be proposed as a novel class of high efficiency photovoltaic materials for intermediate band solar cells. The new band enables absorption of additional photons with energies lower than those of the band-gap, increasing in this way the photocurrent. Results of calculations show the enhancement of the optical absorption properties. The purpose of the work is to develop a material which can be used to create a more efficient photovoltaic solar cell.