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Updated: Sep 22, 2025
Using Cyclic Voltammetry, UV-Vis-NIR, and EPR Spectroelectrochemistry to Analyze Organic Compounds
Published on: October 18, 2018
Theoretical study of electronic and nonlinear optical properties of novel graphenylene-based materials with
Yao-Dong Song1, Qian-Ting Wang2,3,4,5,6,7, Wei-Wei Gao8
1School of Electronic, Electrical Engineering and Physics, Fujian University of Technology, Fuzhou, Fujian, 350118, People's Republic of China. yaodong909@163.com.
Abstract:
A new functionalized graphenylene-based structure was designed by adsorbing of alkali metals M3 and superalkali M3O (M = Li, Na, K) on graphenylene (BPC) surface. The spectral data show that the spectral properties of the M3O@BPC system are very similar because the two-dimensional material plays a major role in the main transition. However, for M3@BPC system, the spectral shapes of the three systems show significant changes compared to each other because the different alkali metals play a major role in the main transition process. The calculation results show that the introduction of superalkali does not significantly increase the first polarizability; however, the introduction of alkali metals can obtain considerable nonlinear optical materials. For M3@BPC system, the first hyperpolarizability increases significantly when heavier alkali metal is introduced into the two-dimensional structure, which is found to be 866,290.9 au for K3@ BPC. A two-level model and first hyperpolarizability density can explain the large first polarizability of these systems.
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