First principles study of transition metals doped SiC for application as counter electrode in DSSC

•SiC slabs are predicted useful as Counter Electrode in DSSC.•Transition metals doping enhanced catalytic activity of SiC slabs.•The calculated adsorption energy and Hirshfeld charges are analyzed.•Triiodide dissociation and charge transfer processes are modeled. The modification in material of counter electrode to improve the performance of dye sensitized solar cell based on first principles calculations is being reported. The slab models of pure SiC and its doping with Pt and Cr were investigated to study the catalytic activity on the basis of adsorption of triiodide and monoiodides as well as charge transfer from the slabs to the adsorbents. The iodide reduction reaction was modeled to study the splitting of tri-iodide into iodine and then into iodide ions which receive negative charge from the slabs. It was found that Cr doped SiC exhibited better activity to split the triiodide but poor action to further split the iodine into monoiodides when compared with pure SiC and Pt doped SiC slabs. The outcomes of this study revealed that TM doped SiC slabs may provide alternate materials to platinum for use as counter electrodes. [Display omitted]