Modulation of the Second Order Nonlinear Optical Properties of Helical Graphene Nanoribbons Through Introducing Azulene Defects or/and BN Units

doi:10.1007/s40242-021-1213-4

高等学校化学研究 ›› 2022, Vol. 38 ›› Issue (4): 974-984.doi: 10.1007/s40242-021-1213-4

Modulation of the Second Order Nonlinear Optical Properties of Helical Graphene Nanoribbons Through Introducing Azulene Defects or/and BN Units

ZHENG Xuelian¹, LIU Ling¹, YANG Cuicui¹, HE Yuanyuan¹, CHEN Jiu², TIAN Wei Quan¹

1. Chongqing Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 401331, P. R. China;
2. Department of Materials Science and Engineering, Southern University of Science and Technology, Shenzhen 518055, P. R. China

收稿日期:2021-05-10 修回日期:2021-07-07 出版日期:2022-08-01 发布日期:2021-07-13
通讯作者: TIAN Wei Quan E-mail:tianwq@cqu.edu.cn
基金资助:
This work was supported by the National Natural Science Foundation of China (No.21673025), the Open Projects of the Key Laboratory of Polyoxometalate Science of Ministry of Education(NENU), China and the Project of the State Key Laboratory of Supramolecular Structure and Materials(JLU), China (No.SKLSSM2021020).

Modulation of the Second Order Nonlinear Optical Properties of Helical Graphene Nanoribbons Through Introducing Azulene Defects or/and BN Units

ZHENG Xuelian¹, LIU Ling¹, YANG Cuicui¹, HE Yuanyuan¹, CHEN Jiu², TIAN Wei Quan¹

1. Chongqing Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 401331, P. R. China;
2. Department of Materials Science and Engineering, Southern University of Science and Technology, Shenzhen 518055, P. R. China

Received:2021-05-10 Revised:2021-07-07 Online:2022-08-01 Published:2021-07-13
Contact: TIAN Wei Quan E-mail:tianwq@cqu.edu.cn
Supported by:
This work was supported by the National Natural Science Foundation of China (No.21673025), the Open Projects of the Key Laboratory of Polyoxometalate Science of Ministry of Education(NENU), China and the Project of the State Key Laboratory of Supramolecular Structure and Materials(JLU), China (No.SKLSSM2021020).

摘要/Abstract

摘要： The current study has obtained excellent potential nonlinear optical(NLO) materials by combining density functional theory methods with sum-over-states model to predict the second order NLO properties of helical graphene nanoribbons(HGNs) through introducing azulene defects or/and BN units. The introduction of these functional groups deforms the pristine HGN (compression or tension) and enhances obviously the static first hyperpolarizability(<b₀>) of system by up to two orders of magnitude. The tensor components along the helical axis of HGNs play a dominant role in the total <b₀>. The azulene defects and the BN units polarize the pristine HGN to different degrees, and the azulenes and contiguous benzenes are involved in the major electron excitations with significant contributions to <b₀> but the BN units are not. The BN-doped chiral HGNs have good kinetic stability and strong second order NLO properties(6.84×10⁵×10^-30 esu), and can be a potential candidate of high-performance second order NLO materials. The predicted two-dimensional second order NLO spectra provide useful information for further exploration of those helicenes for electro-optic applications.

关键词: Helical graphene nanoribbon, Azulene defect, BN-doping, Second order nonlinear optical(NLO) property, Sum-over-states model

Abstract: The current study has obtained excellent potential nonlinear optical(NLO) materials by combining density functional theory methods with sum-over-states model to predict the second order NLO properties of helical graphene nanoribbons(HGNs) through introducing azulene defects or/and BN units. The introduction of these functional groups deforms the pristine HGN (compression or tension) and enhances obviously the static first hyperpolarizability(<b₀>) of system by up to two orders of magnitude. The tensor components along the helical axis of HGNs play a dominant role in the total <b₀>. The azulene defects and the BN units polarize the pristine HGN to different degrees, and the azulenes and contiguous benzenes are involved in the major electron excitations with significant contributions to <b₀> but the BN units are not. The BN-doped chiral HGNs have good kinetic stability and strong second order NLO properties(6.84×10⁵×10^-30 esu), and can be a potential candidate of high-performance second order NLO materials. The predicted two-dimensional second order NLO spectra provide useful information for further exploration of those helicenes for electro-optic applications.

Key words: Helical graphene nanoribbon, Azulene defect, BN-doping, Second order nonlinear optical(NLO) property, Sum-over-states model

ZHENG Xuelian, LIU Ling, YANG Cuicui, HE Yuanyuan, CHEN Jiu, TIAN Wei Quan. Modulation of the Second Order Nonlinear Optical Properties of Helical Graphene Nanoribbons Through Introducing Azulene Defects or/and BN Units[J]. 高等学校化学研究, 2022, 38(4): 974-984.

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Modulation of the Second Order Nonlinear Optical Properties of Helical Graphene Nanoribbons Through Introducing Azulene Defects or/and BN Units

Modulation of the Second Order Nonlinear Optical Properties of Helical Graphene Nanoribbons Through Introducing Azulene Defects or/and BN Units

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