To explore the possibility of various edge-passivating elements for armchair boron phosphide nanoribbons (ABPNR), we performed first-principles computation under the flagship of density functional theory. The bare and H, O, F-passivated structures were considered for the present calculations. The possibility of probable edge-passivation using these elements was assured by the binding energy analysis. Moreover, O emerges as the most efficient passivating element which is stable by more than 400 meV over F-passivation for nanoribbons of smallest width. It is predicted that considered passivating elements affected structural as well as electronic properties of the ABPNR. It is observed that O-passivation leads to narrow band gap behavior while F-passivations yields a band gap of 1.07 eV to 1.55 eV. The Stone–Wales defects are also discussed, showcasing their potential to tune the electronic properties of ABPNR for future semiconductor devices.
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