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

作　　者：Zhiqiang Yang Yichuan Chen Jing Li Chen Lu Junfang Zhao Mengtao Sun 

机构地区：[1]School of Mathematics and Physics,Beijing Advanced Innovation Center for Materials Genome Engineering,University of Science and Technology Beijing,Beijing 100083,China [2]Orient Scientific Software(Beijing)Technology Ltd,Beijing,China [3]Key Laboratory of Photochemical Conversion and Optoelectronic Materials,Technology Institution Physical and Chemistry,Chinese Academy of Sciences,Beijing 100190,China [4]College of Science,Liaoning Petrochemical University,Fushun 113001,China

出　　处：《Frontiers of physics》2023年第3期131-137,共7页物理学前沿（英文版）

基　　金：supported by the National Natural Science Foundation of China(Nos.91436102,11874407,and 11374353);the Fundamental Research Funds for the Central Universities(No.06500067).

摘　　要：The first successful synthesis of fully fused and fully conjugated Möbius carbon nanobelts(CNBs)has attracted considerable attention.However,theoretical calculations based on suchπ-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.

关 键 词：optical properties Möbius carbon nanobelts PHOTON spectroscopy 

分 类 号：O43[机械工程—光学工程]