Abstract
In quest of better non-linear optical materials, we investigated optical and NLO (non-linear optical) properties of (C2N) doped with alkaline earthrides (Be, Mg and Ca) designated as C1, C2 and C3, respectively
Density functional theory (DFT) method was used with B3LYP/6–31 G (d, p) level of theory, to carry out geometry optimization and to determine the density of states(DOS), Transition density matrix (TDM), Non-covalent interaction (NCI), infrared (IR) analysis and electron density difference map EDDM.
A significant narrowing of HOMO-LUMO difference gap was observed for every doped molecules with respect to pristine C2N. Bathochromic shift was observed in absorption profile for doped system near-infrared region. Dipole moment (μg) of doped molecules show elevated trend with highest 5.21 D for C2. Polarizability α0 values increased linearly down the group from C1 to C3 while remarkable elevation of first hyperpolarizabilty β0 values was observed, with highest values of 12213.63 au (C1) and 29768.91 au (C2) with basis set 6–31 + +G. Favorable optical and electronic properties of C1 and C2 were observed which suggested them as outstanding candidates for nonlinear optical (NLO) applications.
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