Boosted electronic, optical, and NLO responses of homo P-nanoclusters via conducting polymeric substituents

Abstract

Opto-tunability is acknowledged for P-nanoclusters via polymeric substituents through electronic, optical, and NLO responses change. Results show that P-zigzags reactivities surpass armchairs and end-edges. P-armchairs and end-edges are ideal choice for fire-retardant-sensors. Whereas P-zigzags compete as upcoming nominees for solar cells and avalanche photodetectors. P-zigzags shows a magnificent NLO response specially for N and S based-polymeric substituents. P-zigzags suffer a blue shift in their absorptions than pure-nanocluster. Delocalized electron pairs associated with N-based P-zigzags push Fermi level close to conduction-zone that induce a denser ESP. Hereby, authors declare that N-based P-zigzags may be the perfect candidates for forthcoming photovoltaic technology.