Influence of size on nonlinear optical properties of graphdiene: a DFT study

Compounds with high nonlinear optical (NLO) properties are potentially applicable in theoptoelectronic and photonic devices [1]. Various efforts were done to improve the NLOproperties which using molecules with abundant p-electrons [2], introducing donor-acceptorgroups, absorbing transition metal atoms into the plane of organic compounds [3], dopingalkali compounds with excess electron (proposed as novel potential high-performance NLO)[4], and employing the systems with diffuse excess electrons [5] are some examples for theseworks. The main subject of this study was to investigate the effect of size of graphdienemolecule on NLO properties.