Enhancement of the Electronic and Optical Properties of Superalkali Metal Adsorbed Al 10 N 10 Nanocage

Abstract

Abstract The computational designing of the Li4N and Li4O as efficient dopants for Al10N10 nanocage has been carried out in the present study for the applications of high-performance Nonlinear Optical materials. The density functional theory was employed with UBVP86-6-311G(++d,p)def2D2V set of functions for studying the enhanced structural, electronic, and optical properties of Al10N10 nanocage after the exohedral substitution of Li4N and Li4O. The density of state calculations reveals the formation of a new high energy highest occupied molecular orbital in the combined structure of superalkali and nanocage. This seems to result in a major decrement in the band gap of the complex structure Al10N10+Li4N (0.878eV) and Al10N10+Li4O (0.872eV). The charge transfer from the metal structure towards the nanocage was supported by the natural bond orbital charges. The doping of superalkali gave an intensified value of dipole moment from 1.53 Debye (nanocage) to 10.27 and 14.93 Debye for Al10N10+Li4N and Al10N10+Li4O respectively. This supported the high electronegativities and high intramolecular charge transfer for these complexes. The vibrational spectra reveal the high-intensity modes for stretching the interconnecting bonds between the nanocage and metal structure. The first-order hyperpolarizability for nanocages was remarkably enhanced after superalkali doping. The first-order hyperpolarizability for Al10N10+Li4N and Al10N10+Li4O were computed as 173.13×10-30 and 172.45×10-30 esu respectively. Thus, the present investigation can be the basis for the experimental fabrication of highly efficient NLO materials and will attract the scientific community in designing high-performance NLO materials with exceptional features for widespread applications in optoelectronics.