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We present some computational simulations of graphene-based nanoribbons witha number of half-twists varying from 0 to 4 and two types of defects obtainedby removing a single carbon atom from two different sites. Optimized geometriesare found by using a mix of classical-quantum semiempirical computations.According with the simulations results, the local curvature of the nanoribbonsincreases at the defect sites, specially for a higher number of half-twists.The HOMO-LUMO energy gap of the nanostructures has significant variation whenthe number of half-twists increases for the defective nanoribbons. At thequantum semiempirical level, the first optically active transitions andoscillator strengths are calculated using the full configuration interaction(CI) framework, and the optical absorption in the UV/Visible range (electronictransitions) and in the infrared (vibrational transitions) are achieved.Distinct nanoribbons show unique spectral signatures in the UV/Visible range,with the first absorption peaks in wavelengths ranging from the orange to theviolet. Strong absorption is observed in the ultraviolet region, althoughdifferences in their infrared spectra are hardly discernible.

Defects in Graphene-Based Twisted Nanoribbons: Structural, Electronic and Optical Properties