Optoelectronic and Nonlinear Optical Behavior of Corner‐Functionalized Borophene Derivatives and Composites Doped with Polyaniline

Abstract This study highlights the non‐covalent interactions between corner‐functionalized derivatives of borophene and polyaniline. The study investigates B36, its derivatives having functional groups at all the six corners of outermost rim boron atoms i. e., B36‐H, B36‐OH, B36‐COOH, B36‐NH 2 as well as five singly doped composites with polyaniline coded as, B36‐Pol, B36‐H‐Pol, B36‐OH‐Pol, B36‐COOH‐Pol and B36‐NH 2 ‐Pol. The study discovers the features of these molecules by applying different quantum methods, i. e., frontier molecular orbitals (FMOs), IR, Raman, UV, linear polarizability ( α 0 ), 1 st order polarizability ( β 0 ), non‐covalent interactions (NCI) density of states (DOS), Iso‐surface analysis, dipole moment ( μ ), vertical ionization energy ( EVI ), Molecular electrostatic potential (MEP) analysis, electron density distribution map (EDDM) analysis and quantum reactivity parameters using DFT directing towards the efficient Non‐Linear Optical (NLO) study. Compared to pristine B36, the efficiency of electron transfer in the doped complexes was considerably enhanced by minimizing the bandgap ( E g ) from 4.66 to 1.27 eV and elevation of absorption ( λ max ) from 589.80 to 1500.23 nm. The complex B36‐OH‐Pol illustrates a significant rise in 1 st order polarizability ( β o =61371.91 au) due to lower excitation energies as compared to pristine B36 surface ( β o =1016.38 au). DFT methods computed that all the structures demonstrated better charge transport properties after doping with polyaniline. Therefore, they can be promising candidates for future NLO applications, particularly B36‐OH‐Pol.