Effect of Acetylene Monomers Conjugations upon Electronic, Linear/Nonlinear Optical Properties of Phosphorene Nanoflakes

A virgin trial to boost electronic, linear/nonlinear characteristics of phosphorene-nanoflakes through conjugation with prototype conducting polymer such as polyacetylene has been fulfilled via DFT/B3LYP model. The phosphorene-acetylene (PA) conjugations are speculated via 3 probable conformations (armchair, end-edge, zigzag). The PA-zigzag exhibits a higher reactivity than both armchair and end-edged. PA-armchair & end-edged are preferred for fire-retardant sensories, while PA-zigzag is emerging as potential candidates for solar cells & avalanche photodetectors.