Abstract
In the quest of better non-linear optical (NLO) materials, a DFT method is employed on alkali metals doped C2N to investigate the optoelectronic characteristics. To understand the optoelectronic properties the charge distribution is a key factor for which frontier molecular orbitals (FMOs), transition density matrix (TDM), density of states (DOS), electron density difference map (EDDM) and molecular electrostatic potential(MEP) analyses were carried out. Interaction energy (E-int) is computed to delve into thermodynamic stability. The projected results of all the complexes is lying in domain of effective NLO materials, like constricted EH-L, reduced E-opt, bathochromic shift in lambda(max) and above all upgraded alpha(0) and beta(0). When compared to C2N, doped complexes display extraordinary NLO response with 1st hyperpolarizability ranging from 2.4 x 10(4) (K@C2N) to 8.02 x 10(4) a.u. (Li@C2N). Furthermore, alkali metal doping also lessens the energy gap (EH-L)from 2.3 eV to 2.06 eV in Li@C2N. The nature of vibrations and interactions are probed via IR and NCI analysis. Doped molecules (Li@C2N-K@C2N) do possess greater dipole moment (2.48 D to 5.56 D) than C2N (2.04 D). All characteristics support the use of all doped complexes in integrated NLO devices, paving the way for new approach to computational designing of super-efficient NLO materials. (C) 2022 Elsevier B.V. All rights reserved.