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

doi:10.1007/s11467-022-1237-3

Front. Phys.

2023, Vol. 18

Issue (3) : 33303 https://doi.org/10.1007/s11467-022-1237-3

RESEARCH ARTICLE

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

Zhiqiang Yang^1,², Yichuan Chen¹, Jing Li³, Chen Lu⁴, Junfang Zhao³, Mengtao Sun¹(

)

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

Download: PDF(4644 KB) HTML
Export: BibTeX | EndNote | Reference Manager | ProCite | RefWorks

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.

Keywords optical properties Möbius carbon nanobelts photon spectroscopy

Corresponding Author(s): Mengtao Sun

Issue Date: 03 February 2023

Cite this article:

Zhiqiang Yang,Yichuan Chen,Jing Li, et al. Theoretical investigation on optical properties of Möbius carbon nanobelts in one- and two-photon absorption[J]. Front. Phys. , 2023, 18(3): 33303.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-022-1237-3
https://academic.hep.com.cn/fop/EN/Y2023/V18/I3/33303

Fig.1 IR absorption of M?bius CNBs without n-butoxy groups.

Fig.2 One- and two-photon absorption spectra of M?bius CNBs with and without n-butoxy groups. (a, b) are one-photon absorption spectra, and (c, d) are two-photon absorption spectra. 1 and 2 stand for three-state term and two-state term, respectively.

Fig.3 CDD and TDM of M?bius CNBs without n-butoxy groups in OPA. (a, b) CDDs for S₆ and S₁₉, where the green and red stand for hole and electron, respectively; (c, d) TDMs for S₆ and S₁₉, respectively.

Fig.4 The atomic list of M?bius CNBs without and with n-butoxy groups, where H atoms are not shown. (a) M?bius CNBs without n-butoxy groups, (b) M?bius CNBs with n-butoxy groups.

Fig.5 CDD and TDM of M?bius CNBs with n-butoxy groups in OPA. (a, b) CDDs for S₆ and S₂₀, where the green and red stand for hole and electron, respectively; (c, d) TDMs for S₆ and S₂₀, respectively.

Fig.6 Electronic transitions of M?bius CNBs without and with n-butoxy groups in TPA. (a) Electronic transitions of M?bius CNBs without n-butoxy groups, and (b, c) with n-butoxy groups.

Fig.7 Raman spectra of M?bius CNB and its twist and non-twist moieties. (a) Raman spectra of M?bius CNB, and (b) Raman spectra of twist and non-twist moieties, respectively.

1	Segawa Y. , Watanabe T. , Yamanoue K. , Kuwayama M. , Watanabe K. , Pirillo J. , Hijikata Y. , Itami K. . Synthesis of a Möbius carbon nanobelt. Nat. Synth., 2022, 1(7): 535 https://doi.org/10.1038/s44160-022-00075-8
2	Yao B. , Liu X. , Guo T. , Sun H. , Wang W. . Molecular Möbius strips: Twist for a bright future. Org. Chem. Front., 2022, 9(15): 4171 https://doi.org/10.1039/D2QO00829G
3	Bedi A. , Gidron O. . The consequences of twisting nanocarbons: Lessons from tethered twisted acenes. Acc. Chem. Res., 2019, 52(9): 2482 https://doi.org/10.1021/acs.accounts.9b00271
4	Ajami D. , Oeckler O. , Simon A. , Herges R. . Synthesis of a Möbius aromatic hydrocarbon. Nature, 2003, 426(6968): 819 https://doi.org/10.1038/nature02224
5	Kumar R. , Aggarwal H. , Srivastava A. . Of twists and curves: Electronics, photophysics, and upcoming applications of non-planar conjugated organic molecules. Chemistry, 2020, 26(47): 10653 https://doi.org/10.1002/chem.201905071
6	Bauer T. , Banzer P. , Karimi E. , Orlov S. , Rubano A. , Marrucci L. , Santamato E. , W. Boyd R. , Leuchs G. . Observation of optical polarization of Möbius strips. Science, 2015, 347(6225): 964 https://doi.org/10.1126/science.1260635
7	Rickhaus M. , Mayor M. , Juríček M. . Chirality in curved polyaromatic systems. Chem. Soc. Rev., 2017, 46(6): 1643 https://doi.org/10.1039/C6CS00623J
8	Ouyang G. , Ji L. , Jiang Y. , Würthner F. , Liu M. . Self-assembled Möbius strips with controlled helicity. Nat. Commun., 2020, 11(1): 5910 https://doi.org/10.1038/s41467-020-19683-z
9	F. Ayme J. , E. Beves J. , J. Campbell C. , A. Leigh D. . Template synthesis of molecular knots. Chem. Soc. Rev., 2013, 42(4): 1700 https://doi.org/10.1039/C2CS35229J
10	P. Collier C.Mattersteig G.W. Wong E.Luo Y.Beverly K.Sampaio J.M. Raymo F.F. Stoddart J.R J.. Heath, A [2]catenane-based solid state electronically reconfigurable switch, Science 289(5482), 1172 (2000)
11	Stępień M. , Latos Grażyński L. , Sprutta N. , Chwalisz P. , Szterenberg L. . Expanded porphyrin with a split personality: A Hückel–Möbius aromaticity switch. Angew. Chem. Int. Ed., 2007, 46(41): 7869 https://doi.org/10.1002/anie.200700555
12	Sankar J. , Mori S. , Saito S. , Rath H. , Suzuki M. , Inokuma Y. , Shinokubo H. , Suk Kim K. , S. Yoon Z. , Y. Shin J. , M. Lim J. , Matsuzaki Y. , Matsushita O. , Muranaka A. , Kobayashi N. , Kim D. , Osuka A. . Unambiguous identification of Möbius aromaticity for meso-aryl-substituted [28]hexaphyrins(1.1. 1.1. 1.1). J. Am. Chem. Soc., 2008, 130(41): 13568 https://doi.org/10.1021/ja801983d
13	S. Yoon Z.Osuka A.Kim D., Möbius aromaticity and antiaromaticity in expanded porphyrins, Nat. Chem. 1(2), 113 (2009)
14	R. Schaller G. , Topić F. , Rissanen K. , Okamoto Y. , Shen J. , Herges R. . Design and synthesis of the first triply twisted Möbius annulene. Nat. Chem., 2014, 6(7): 608 https://doi.org/10.1038/nchem.1955
15	Jiang X. , D. Laffoon J. , Chen D. , Pérez Estrada S. , S. Danis A. , Rodríguez López J. , A. Garcia Garibay M. , Zhu J. , S. Moore J. . Kinetic control in the synthesis of a Möbius tris((ethynyl)[5]helicene) macrocycle using alkyne metathesis. J. Am. Chem. Soc., 2020, 142(14): 6493 https://doi.org/10.1021/jacs.0c01430
16	M. Walba D. , M. Richards R. , C. Haltiwanger R. . Total synthesis of the first molecular Möbius strip. J. Am. Chem. Soc., 1982, 104(11): 3219 https://doi.org/10.1021/ja00375a051
17	H. Guo Q. , F. Stoddart J. . The making of aromatic molecular Möbius belts. Chem, 2022, 8(8): 2076 https://doi.org/10.1016/j.chempr.2022.06.024
18	W. Price T. , Jasti R. . Carbon nanobelts do the twist. Nat. Synth., 2022, 1: 502 https://doi.org/10.1038/s44160-022-00083-8
19	Chen Y. , Cheng Y. , Sun M. . Physical mechanisms on plasmon-enhanced organic solar cells. J. Phys. Chem. C, 2021, 125(38): 21301 https://doi.org/10.1021/acs.jpcc.1c07020
20	Chen Y. , Cheng Y. , Sun M. . Nonlinear plexcitons: Excitons coupled with plasmons in two-photon absorption. Nanoscale, 2022, 14(19): 7269 https://doi.org/10.1039/D1NR08163B
21	Kohn W. , J. Sham L. . Self-consistent equations including exchange and correlation effects. Phys. Rev., 1965, 140(4A): A1133 https://doi.org/10.1103/PhysRev.140.A1133
22	Becke A. . Density-functional thermochemistry (iii): The role of exact exchange. J. Chem. Phys., 1993, 98(7): 5648 https://doi.org/10.1063/1.464913
23	Lee C. , Yang W. , G. Parr R. . Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B, 1988, 37(2): 785 https://doi.org/10.1103/PhysRevB.37.785
24	Frisch M.Trucks G.Schlegel H.Scuseria G.Robb M.Cheeseman J.Scalmani G.Barone V.Petersson G.Nakatsuji H., Gaussian 16, Revision C. 01, Gaussian, Inc. , Wallingford Ct. , 2020
25	Gross E. , Kohn W. . Local density-functional theory of frequency-dependent linear response. Phys. Rev. Lett., 1985, 55(26): 2850 https://doi.org/10.1103/PhysRevLett.55.2850
26	Yanai T.P. Tew D.C. Handy N., A new hybrid exchange–correlation functional using the Coulomb-attenuating method (Cam-B3lyp), Chem. Phys. Lett. 393(1–3), 51 (2004)
27	Lu T. , Chen F. . Multiwfn: A multifunctional wavefunction analyzer. J. Comput. Chem., 2012, 33(5): 580 https://doi.org/10.1002/jcc.22885
28	Liu Z. , Lu T. , Chen Q. . An sp-hybridized all-carboatomic ring, cyclo[18]carbon: Electronic structure, electronic spectrum, and optical nonlinearity. Carbon, 2020, 165: 461 https://doi.org/10.1016/j.carbon.2020.05.023
29	Göppert‐Mayer M., Über elementarakte mit zwei quantensprüngen, Ann. Phys. 401(3), 273 (1931)
30	Kraner S. , Scholz R. , Plasser F. , Koerner C. , Leo K. . Exciton size and binding energy limitations in one-dimensional organic materials. J. Chem. Phys., 2015, 143(24): 244905 https://doi.org/10.1063/1.4938527
31	Mukamel S. , Tretiak S. , Wagersreiter T. , Chernyak V. . Electronic coherence and collective optical excitations of conjugated molecules. Science, 1997, 277(5327): 781 https://doi.org/10.1126/science.277.5327.781
32	Zhang N. , Wu J. , Yu T. , Lv J. , Liu H. , Xu X. . Theory, preparation, properties and catalysis application in 2D graphynes-based materials. Front. Phys., 2021, 16(2): 23201 https://doi.org/10.1007/s11467-020-0992-2
33	Kong Q.An X.Huang L.Wang X.Feng W.Qiu S.Wang Q.Sun C., A DFT study of Ti3C2O2 MXenes quantum dots supported on single layer graphene: Electronic structure an hydrogen evolution performance, Front. Phys. 16(5), 53506 (2021)
34	Yang R. , Fan J. , Sun M. . Transition metal dichalcogenides (TMDCs) heterostructures: Optoelectric properties. Front. Phys., 2022, 17(4): 43202 https://doi.org/10.1007/s11467-022-1176-z
35	H. Li X. , X. Guo Y. , Ren Y. , J. Peng J. , S. Liu J. , Wang C. , Zhang H. . Narrow-bandgap materials for optoelectronics applications. Front. Phys., 2022, 17(1): 13304 https://doi.org/10.1007/s11467-021-1055-z
36	B. Dai Z. , Cen G. , Zhang Z. , Lv X. , Liu K. , Li Z. . Near-field infrared response of graphene on copper substrate. Front. Phys., 2022, 17(4): 43502 https://doi.org/10.1007/s11467-021-1140-3
37	Luo G. , Lv X. , Wen L. , Li Z. , Dai Z. . Strain induced topological transitions in twisted double bilayer graphene. Front. Phys., 2022, 17(2): 23502 https://doi.org/10.1007/s11467-021-1146-x
38	Y. Li S. , He L. . Recent progresses of quantum confinement in graphene quantum dots. Front. Phys., 2022, 17(3): 33201 https://doi.org/10.1007/s11467-021-1125-2

[1]	Hao Zhang, Mohsin Ijaz, Richard J. Blaikie. Recent review of surface plasmons and plasmonic hot electron effects in metallic nanostructures[J]. Front. Phys. , 2023, 18(6): 63602-.
[2]	Xingjia Cheng, Wen Xu, Hua Wen, Jing Zhang, Heng Zhang, Haowen Li, Francois M. Peeters, Qingqing Chen. Electronic properties of 2H-stacking bilayer MoS₂ measured by terahertz time-domain spectroscopy[J]. Front. Phys. , 2023, 18(5): 53303-.
[3]	Fuqiang Niu, Hengfei Zhang, Jinpeng Yuan, Liantuan Xiao, Suotang Jia, Lirong Wang. Photonic graphene with reconfigurable geometric structures in coherent atomic ensembles[J]. Front. Phys. , 2023, 18(5): 52304-.
[4]	Jian-Sheng Wang, Jiebin Peng, Zu-Quan Zhang, Yong-Mei Zhang, Tao Zhu. Transport in electron−photon systems[J]. Front. Phys. , 2023, 18(4): 43602-.
[5]	Shuang-Shuang Kong, Wei-Kai Liu, Xiao-Xia Yu, Ya-Lin Li, Liu-Zhu Yang, Yun Ma, Xiao-Yong Fang. Interlayer interaction mechanism and its regulation on optical properties of bilayer SiCNSs[J]. Front. Phys. , 2023, 18(4): 43302-.
[6]	Junchao Hu, Xinglin Wen, Dehui Li. Optical properties of two-dimensional perovskites[J]. Front. Phys. , 2023, 18(3): 33602-.
[7]	Huili Zhu, Zifan Hong, Changjie Zhou, Qihui Wu, Tongchang Zheng, Lan Yang, Shuqiong Lan, Weifeng Yang. Energy band alignment of 2D/3D MoS₂/4H-SiC heterostructure modulated by multiple interfacial interactions[J]. Front. Phys. , 2023, 18(1): 13301-.
[8]	Lu Bo, Xiao-Fei Liu, Chuan Wang, Tie-Jun Wang. Spinning microresonator-induced chiral optical transmission[J]. Front. Phys. , 2023, 18(1): 12305-.
[9]	Ling-Juan Feng, Li Yan, Shang-Qing Gong. Unconventional photon blockade induced by the self-Kerr and cross-Kerr nonlinearities[J]. Front. Phys. , 2023, 18(1): 12304-.
[10]	Yafen Cai, Shuai Shi, Yijia Zhou, Jianhao Yu, Yali Tian, Yitong Li, Kuan Zhang, Chenhao Du, Weibin Li, Lin Li. A multi-band atomic candle with microwave-dressed Rydberg atoms[J]. Front. Phys. , 2023, 18(1): 12302-.
[11]	Weibin Zhang, Woochul Yang, Yingkai Liu, Zhiyong Liu, Fuchun Zhang. Computational exploration and screening of novel Janus MA₂Z₄ (M = Sc−Zn, Y−Ag, Hf−Au; A=Si, Ge; Z=N, P) monolayers and potential application as a photocatalyst[J]. Front. Phys. , 2022, 17(6): 63509-.
[12]	Zongyu Hou, Weilun Gu, Tianqi Li, Zhe Wang, Liang Li, Xiang Yu, Yecai Zhang, Zijun Liu. A calibration-free model for laser-induced breakdown spectroscopy using non-gated detectors[J]. Front. Phys. , 2022, 17(6): 62503-.
[13]	Wenhao Bu, Yuhe Zhang, Qian Liang, Tao Chen, Bo Yan. Saturated absorption spectroscopy of buffer-gas-cooled Barium monofluoride molecules[J]. Front. Phys. , 2022, 17(6): 62502-.
[14]	Yiqing Tian, Yiqi Zhang, Yongdong Li, R. Belić Milivoj. Vector valley Hall edge solitons in the photonic lattice with type-II Dirac cones[J]. Front. Phys. , 2022, 17(5): 53503-.
[15]	Changjie Zhou, Huili Zhu, Weifeng Yang, Qiubao Lin, Tongchang Zheng, Lan Yang, Shuqiong Lan. Interfacial properties of 2D WS₂ on SiO₂ substrate from X-ray photoelectron spectroscopy and first-principles calculations[J]. Front. Phys. , 2022, 17(5): 53500-.

Viewed

Full text

Abstract

Cited

Shared

Discussed