SELECTION OF OPTIMAL MIXING RATIOS TO OBTAIN SUITABLE PHOTOELECTRODESFROM MIXED SEMICONDUCTORS USING BAND-GAP CALCULATIONS

We present results from the application of a computational package Sel ection of Semiconductor Composition for Photoelectrochemical Solar Cel ls (SSCPECS) developed to assist in the selection of stoichiometric co mpounds of mixed materials and the best mixing ratio for narrowing the extent of further experimental investigations. These calculations can provide an estimate of the mixing ratio for obtaining a desired band gap and thereby assist in developing appropriate electrodes for photov oltaic (dry and wet) solar cells. The package has been applied to 28 d ifferent semiconductors and insulators. Applications to mixed oxide se miconductor systems PbO2-TiO2 and PbO-SnO establish its applicability for the purpose mentioned above. The computer program is based on the Charge-Self-Consistent Band Structure (CSCBS) method and the calculate d band gaps for pure and mixed semiconductors are quite reasonable. Th e software package is available on request.