Two-dimensional materials
have exhibited great potential in mitigating
climate change through sensing and capturing carbon dioxide. The interaction
of CO2 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 CO2 on pristine and Ti-, V-,
and Cr-doped monolayer SiP2 is investigated. Doped systems
exhibited significantly stronger adsorption (−0.268 to −0.396
eV) than pristine SiP2 (−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 SiP2 monolayers would be promising materials
for CO2 capture and removal.
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