A density functional theory study of electronic properties of transition metals doped silicon carbide monolayer. Issue 9 (6th January 2022)

• Record Type: Journal Article
• Authors: Majid, Abdul; Kanwal, Hajra; Khan, Salahuddin; Khan, Shaukat
• Is Part Of: International journal of quantum chemistry. Volume 122:Issue 9(2022)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2022-01-06
• Subjects: adsorption -- catalytic activity -- counter electrode -- DSSC -- Hirshfeld charge -- silicon carbide monolayer -- transition metals; Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.26877
• Languages: English
• ISSNs: 0020-7608

Abstract

Abstract: Density functional theory based calculations were carried out to study electronic properties of transition metal elements doped into silicon carbide monolayers. The slab model SiC after doping with several 3d and 4d transition metals were analyzed to investigate the structural, electronic properties, and catalytic activity of the materials. The electronic properties of the materials after doping and adsorption were analyzed in detail in terms of density of states and band diagrams to get insights into the mechanism involved. The energy profiling was carried out by placing the mono‐iodide at different possible sites on the slabs to find the favorable adsorption sites. The thorough study suggested that Zr, Nb, Mo, Cr doped SiC slabs exhibited improved catalytic activity in comparison to Pt doped SiC based CE. Abstract : The counter electrode (CE) used in Dye Sensitized Solar Cells is usually composed of Pt materials which are very expensive and have limited natural abundance. This work predicts Pt‐free CE materials comprising of Transition Metals doped SiC slabs on the basis of DFT calculated catalytic activity and charge analysis. Nb, Mo and Cr doped SiC are good for enhancement of catalytic activity whereas Zr offered highest activity for the purpose.