Band-gap engineering of CeO₂ monolayers using first principle calculations

Using first principles calculations based on density functional theory (DFT), we systematically investigate the structural, electronic, optical properties of CeO₂, Bulk, H-phase and T-phase CeO₂, monolayers are studied. The calculated electronic band gap is 2.02 eV, 0.86 eV and 2.52 eV respectively. We have tune the band gap by using mechanical strain upto 28% on these structures monolayers. Using strain engineering, this band gap can be further increased (tensile strain), so that it behaves like a metal. In T-phase, the initially with increments of strain the band gap is decreasing and at a certain point it shows metallic behaviour. Due to visible range band gap this can be used in optoelectronic devices, solar cell and LEDs. Present study demonstrates that the CeO₂ monolayer nanostructures possess diverse electronic properties, tunable by strain engineering, which have potential applications in nanoelectronics and for nanodevices. (author)