Transition-Metal-Doped SiP(2) Monolayer for Effective CO(2) Capture: A Density Functional Theory Study

[Image: see text] Two-dimensional materials have exhibited great potential in mitigating climate change through sensing and capturing carbon dioxide. The interaction of CO(2) on orthorhombic silicon diphosphide remains unexplored in spite of its interesting properties such as high carrier mobility, piezoelectricity, and mechanical stability. Here, using density functional theory, the adsorption of CO(2) on pristine and Ti-, V-, and Cr-doped monolayer SiP(2) is investigated. Doped systems exhibited significantly stronger adsorption (−0.268 to −0.396 eV) than pristine SiP(2) (−0.017 to −0.031 eV) and have the possibility of synthesis with low defect formation energies. Our results on adsorption energy, band structure, partial density of states, and charge transfer conclude that titanium- and vanadium-doped SiP(2) monolayers would be promising materials for CO(2) capture and removal.