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In this work, we present a systematic first-principles density-functionaltheory based study of geometry, electronic structure, and optical properties ofarmchair phosphorene nanoribbons (APNRs), with the aim of understanding theinfluence of edge passivation. Ribbons of width ranging from 0.33 nm to 3.8 nmwere considered, with their edges functionalized with the groups H, OH, F, Cl,S, and Se. The geometries of various APNRs were optimized, and the stabilitywas checked by calculating their formation energies. Using the relaxedgeometries, calculations of their band structure and optical properties wereperformed. Pristine APNRs, as expected, exhibit significant edgereconstruction, rendering them indirect band gap semiconductors, except for onewidth {\normalsize{}($N=5$, where $N$ is the width parameter)} for which adirect band gap is observed. The edge passivated APNRs are found to be directband gap semiconductors, with the band gap at the $\Gamma$-point, for all thefunctional groups considered in this work. To obtain accurate estimates of bandgaps, calculations were also performed using HSE06 hybrid functional forseveral APNRs. Our calculations reveal that functional groups have significantinfluence on the band gaps and optical properties of narrower APNRs. For widerpassivated ribbons, with the increasing ribbon widths, the gaps converge toalmost the same value, irrespective of the group. We also performedcalculations including the spin-orbit coupling (SOC) for hydrogen passivatedAPNRs with $N=5$ and 11. We found that SOC has no significant influence on theband structure of the studied APNRs. However, for the broader APNR, a loweringof peak intensities was observed in the optical absorption spectrum beyond 5eV.

Influence of Edge Functionalization on Electronic and Optical Properties of Armchair Phosphorene Nanoribbons: a First-Principles Study