Advanced Computational Design of Intermediate-Band Photovoltaic Material V-substituted MgIn2S4

An intermediate-band material based on thiospinel semiconductor MgIn2S4is presented. This material is proposed as high efficiency photovoltaic material for intermediate-band solar cells. We analyze V substitution for In in the parent compound MgIn2S4and the formation of the V d-states intermediate band. For the proper characterization of the width and position of this band inside the band gap, the standardone-shotGW method within the plasmon-pole approximation is applied. The electronic properties thus obtained are discussed and compared to those studied with Density Functional Theory (DFT), and the advantages and the limitations of the two methods are discussed. In addition, DFT electronic-charge density analysis is shown.