转角双层石墨烯纳米片单、双光子吸收特性研究

doi:10.12422/j.issn.1006-396X.2023.06.008

摘要/Abstract

摘要：

基于第一性原理和波函数分析理论，研究了锯齿形边界的不同旋转角度（转角）的双层转角石墨烯纳米片（Z?TwBLG?NS）的单光子吸收光谱（One?photon absorption,OPA）和双光子吸收光谱（Two?photon absorption,TPA）以及它们的电子激发特性。研究了OPA和TPA随转角变化的规律及特性；对电子跃迁特性进行了可视化分析。结果表明，当转角不为0°时，吸收峰出现了不同程度的红移，说明转角对体系的吸收光谱有调制作用；转角不为0°的双层转角石墨烯纳米片具有明显的边界效应，电子和空穴等值面主要分布在边缘处。揭示了莫尔纹对电荷转移的限制作用，体现在聚集于莫尔纹处的电子和空穴分布的差异。研究结果为转角调控下的双层石墨烯纳米片光学特性提供了物理机制的分析依据，也为相关的研究工作提供了思路和方法。

关键词: 转角双层石墨烯, 边界效应, 单光子吸收, 双光子吸收

Abstract:

Based on the first principles and wave function analysis theory,the one?photon absorption (OPA) spectra and two?photon absorption (TPA) spectra of the zigzag boundaries Twisted Bilayer Graphene Nanosheets (Z?TwBLG?NS) with different twist angles and their electronic excitation characteristics were studied.Firstly,the law and properties of the change of one?photon absorption spectrum and two?photon absorption spectrum with different twist angle were studied.Secondly,the characteristics of electron transition were analyzed visually.The results show that the absorption peaks are red?shifted to different degrees when the angle is not 0°,indicating that the angle modulates the absorption spectra of the system.The Z?TwBLG?NS with an angle of no 0° had obvious boundary effect, and the isosurface of electrons and holes were mainly distributed at the edge. Finally,the limiting effect of moiré pattern on electron transfer was revealed,which was reflected in the difference in the density of electrons and holes gathered in the moiré pattern.This study provides the analytical basis of physical mechanism for the generation of optical properties of Z?TwBLG?NS under the control of twist angle,as well as a research methodology for related research work.

Key words: Twist bilayer graphene, Boundary effect, One?photon absorption, Two?photon absorption

中图分类号:

TQ012

杨志远, 邹怡, 王金刚. 转角双层石墨烯纳米片单、双光子吸收特性研究[J]. 石油化工高等学校学报, 2023, 36(6): 73-82.

Zhiyuan YANG, Yi ZOU, Jingang WANG. One and Two⁃Photon Absorption Properties of Twist Bilayer Graphene Nanosheets[J]. Journal of Petrochemical Universities, 2023, 36(6): 73-82.

图/表 15

图1 双层转角石墨烯的结构示意图

Fig.1 Schematic structure of Z?TwBLG?NS

图2 不同转角下的双层转角石墨烯的OPA及光谱对比图

Fig.2 One?photon absorption spectra and spectral comparisons of Z?TwBLG?NS at different twist angles

图3 转角为0°的双层转角石墨烯的S28和S92的CDD和TDM注：红色等值面代表电子，蓝色等值面代表空穴（全文同）。

Fig.3 CDD and TDM of S28 and S92 of Z?TwBLG?NS with 0° twist angle

图4 转角为13.1°的双层转角石墨烯的S24和S64的CDD和TDM

Fig.4 CDD and TDM of S24 and S64 of Z?TwBLG?NS with 13.1° twist angle

图5 转角为17.9°的双层转角石墨烯的S20、S34和S57的CDD和TDM

Fig.5 CDD and TDM of S20, S34 and S57 of Z?TwBLG?NS with 17.9° twist angle

图6 转角为21.8°的双层转角石墨烯的S27、S43和S67的CDD和TDM

Fig.6 CDD and TDM of S27, S43 and S67 of Z?TwBLG?NS with 21.8° twist angle

图7 转角为27.8°的双层转角石墨烯的S19、S27和S56的CDD和TDM

Fig.7 CDD and TDM of S19, S27 and S56 of Z?TwBLG?NS with 27.8° twist angle

图8 转角不同时双层转角石墨烯纳米片的TPA及5个光谱的比较图注：图例中的1为公式（1）的第1项，为二步跃迁，2为公式（1）的第2项，为一步跃迁；（f）中×5表示对应峰值增高了5倍。

Fig.8 TPA spectra of Z?TwBLG?NS at different twist angles and comparative plots of five spectra

图9 转角为0°的双层转角石墨烯的S0?S29、S29?S57和S29?S98的CDD和TDM

Fig.9 CDD and TDM of S0?S29,S29?S57 and S29?S98 of TwBLG?NS with 0° twist angle

图10 转角为13.1°的双层转角石墨烯的S0?S25、S25?S44、S25?S51和S25?S55的CDD和TDM

Fig.10 CDD and TDM of S0?S25, S25?S44, S25?S51 and S25?S55 of Z?TwBLG?NS with 13.1° twist angle

图11 转角为13.1°的双层转角石墨烯的S25?S66、S0?S60和S60?S81的CDD和TDM

Fig.11 CDD and TDM of S25?S66, S0?S60 and S60?S81 of Z?TwBLG?NS with 13.1° twist angle

图12 转角为17.9°的双层转角石墨烯的S0?S20、S20?S26、S0?S34和S34?S85的CDD和TDM

Fig.12 CDD and TDM of S0?S20, S20?S26, S0?S34 and S34?S85 of Z?TwBLG?NS with 17.9° twist angle

图13 转角为21.8°的双层转角石墨烯的S0?S27和S27?S84的CDD和TDM

Fig.13 CDD and TDM of S0?S27 and S27?S84 of Z?TwBLG?NS with 21.8° twist angle

图14 转角为27.8°的双层转角石墨烯的S0?S3、S3?S15、S0?S20和S20?S50的CDD和TDM

Fig.14 CDD and TDM of S0?S3, S3?S15, S0?S20 and S20?S50 of Z?TwBLG?NS with 27.8° twist angle

图15 转角为27.8°的双层转角石墨烯的S0?S27、S27?S31和S27?S38的CDD和TDM

Fig.15 CDD and TDM of S0?S27, S27?S31 and S27?S38 of Z?TwBLG?NS with 27.8° twist angle

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