Structural, optical, and electronic properties of boron nitride incorporated mobius carbon nanoribbon: a DFT calculation

Abstract

Abstract The interesting characteristics of Mobius structure inspired this research to study the effect of Boron-Nitride incorporation on Mobius Carbon (M-CX; X = 48, 44, 24, 12, 4, and 0) nanoribbon. The structural stability, vibrational, electronic, and optical properties of M-CX nanoribbons have been studied via density functional theory. The negative formation energy and real vibrational frequency verified the structural stability and natural existence of the M-CX. All the structures showed a high absorption coefficient over 104 cm−1 and a semiconductor-to-insulator transition with decreasing Carbon concentration in the M-CX structure. The M-C48 structure has the maximum reactivity whereas the M-C0 structure is chemically more stable. The observed optical and electronic studies suggest the structures are potential materials for optoelectronic research.