Abstract
The electronic properties, the first hyperpolarizability ( β 0 ) and the second hyperpolarizability (γ 0 ) of coronene nanodisk (C 24 H 12 ) and its doped structures with lithium atoms have been investigated employing the density functional theory (DFT). The influence of the number and position of lithium atoms has been investigated and 12 stable structures are obtained from this process. The energy gap values ( E g ) of lithiated structures reduced (32–92%) compared to the pristine coronene. The lithiation process improves the nonlinear optical (NLO) properties of structures and causes the remarkable enhancement of the β 0 and γ 0 values of them. The β 0 value of Li 4 C 24 H 4 -1235 structure is 28962.1 au and the γ 0 value of Li 6 C 24 is 4380×10 3 au. The time-dependent density functional theory (TD-DFT) calculations are also carried out to understand how lithiation affects the NLO properties. The results of this study may be valuable for further theoretical and experimental studies on the electronic and nonlinear optical properties of 2-Dimentional nanomaterials.
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