Theoretical investigation on optical properties of Möbius carbon nanobelts in one- and two-photon absorption

Abstract

The first successful synthesis of fully fused and fully conjugated Möbius carbon nanobelts (CNBs) has attracted considerable attention. However, theoretical calculations based on such π-conjugated Möbius CNB are still insufficient. Herein, we theoretically investigated molecular spectroscopy of Möbius CNBs without and with n-butoxy groups via visualization methods. The results show that the presence of n-butoxy groups can significantly affect Möbius CNBs’ optical performance, changing electron-hole coherence and enhancing two-photon absorption cross-sections. Our work provides a deeper understanding of photophysical mechanisms of Möbius CNBs in one- and two-photon absorption and reveals possible applications on optoelectronic devices.

Graphical abstract

Keywords

optical properties / Möbius carbon nanobelts / photon / spectroscopy

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (Nos. 91436102, 11874407, and 11374353) and the Fundamental Research Funds for the Central Universities (No. 06500067).

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