First-principles study on the stability and optoelectronic properties of the novel C6O2 nanostructure

This study presents the prediction of a novel 2D nanostructure , C 6 O 2 , characterized as a direct bandgap semiconductor with a rectangular atomic arrangement. Employing computational codes based on density functional theory (DFT), we optimized the lattice parameters , yielding (a = 6.26 Å and b = 2.43 Å). Stability analysis, including cohesive energy (with a value of −7.85 eV/atom) and phonon dispersion within the first Brillouin zone , confirms the acceptable stability of the C 6 O 2 structure. Electronic properties in the ground state were investigated using both HSE06 and GGA approaches. Our results indicate that the predicted structure exhibits a direct bandgap with energy values of 0.108 eV (PBE), 0.11 eV (mBJ), and 0.415 eV (HSE06) at the M point. Furthermore, we explored the optical properties of this nanostructure using the HSE06 approach. Notably, the ground state exhibits moderate absorption across the visible light spectrum (around 3–5 eV) and a low reflection rate. These findings suggest that C 6 O 2 holds promise for future experimental endeavors in designing electro-optical applications. TOC Graphic. • A novel 2D nanostructure C 6 O 2 is predicted with a rectangular atomic layout and a direct bandgap, showing semiconducting nature. • The C 6 O 2 structure has good stability with −7.85 eV/atom cohesive energy and stable phonon dispersion in the first Brillouin zone. • C 6 O 2 shows a direct bandgap with values of 0.108 eV (PBE), 0.11 eV (mBJ), and 0.415 eV (HSE06) at the M point. • C 6 O 2 ’s ground state has moderate absorption (3–5 eV) in visible light and low reflection, suited for electro-optical uses.