First-principles study of luminescence of fullerene-like clusters

Yang Xiao-Wei; She Jie; Zhou Si; Zhao Ji-Jun

doi:10.7498/aps.71.20212426

Abstract

Thermally activated delayed fluorescence (TADF), a unique molecular fluorescence mechanism, plays a key role in designing emitters of high efficiency. Carbon fullerenes such as C₆₀ and C₇₀ exhibit strong TADF with intensity even higher than that of the prompt fluorescence, owing to their long lifetimes of triplet state and modest singlet-triplet energy gaps. Thus, there arises the intriguing question whether other fullerene-like clusters can also have fluorescence and host the TADF effect. In this work, by time-dependent density functional theory (TD-DFT) calculations, we explore the excited-states of the experimentally reported boron nitride cage clusters B₁₂N₁₂, B₂₄N₂₄ and B₃₆N₃₆, as well as compound clusters B₁₂P₁₂, Al₁₂N₁₂ and Ga₁₂N₁₂ with the same geometry as B₁₂N₁₂. Using the HSE06 hybrid functional, the predicted energy gaps of these fullerene-like clusters are obtained to range from 2.83 eV to 6.54 eV. They mainly absorb ultraviolet light, and their fluorescence spectra are all in the visible range from 405.36 nm to 706.93 nm, including red, orange, blue, and violet emission colors. For the boron nitride cages, the energy gap of excited states increases with the cluster size increasing, accompanied by a blue shift of emission wavelength. For the clusters with B₁₂N₁₂ geometry and different elemental compositions, the excited energy gap decreases as the atomic radius increases, resulting in a red shift of emission wavelength. In addition, the highest occupied molecular orbitals (HOMOs) and lowest unoccupied molecular orbitals (LUMOs) of these compound cage clusters are distributed separately on different elements, resulting in small overlap between HOMO and LUMO wavefunctions. Consequently, these fullerene-like clusters exhibit small singlet-triplet energy differences below 0.29 eV, which is beneficial for the intersystem crossing between the excited singlet state and triplet state, and hence promoting the TADF process. Our theoretical results unveil the fluorescence characteristics of cage clusters other than carbon fullerenes, and provide important guidance for precisely modulating their emission colors by controlling the cluster sizes and elemental compositions. These experimentally feasible fullerene-like compound clusters possess many merits as fluorophors such as outstanding stabilities, non-toxicity, large energy gap, visible-light fluorescence, and small singlet-triplet energy gap. Therefore, they are promising luminescent materials for applications in display, sensors, biological detection and labelling, therapy, and medicine.

Keywords:

fullerene-like clusters /
excited singlet state /
excited triplet state /
fluorescence /
reverse intersystem crossing /
thermally activated delayed fluorescence

Authors and contacts

Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education, Dalian 116024, China

Corresponding author: Zhou Si, sizhou@dlut.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11974068, 91961204).

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Supplements

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References

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[2]	Dos Santos P L, Etherington M K, Monkman A P 2018 J. Mater. Chem. C 6 4842 Google Scholar
[3]	Parker C A, Hatchard C G 1961 Trans. Faraday Soc. 57 1894 Google Scholar
[4]	Lam S K, Lo D 1997 Chem. Phys. Lett. 281 35 Google Scholar
[5]	Wolf M W, Legg K D, Brown R E, Singer L A, Parks J H 1975 J. Am. Chem. Soc. 97 4490 Google Scholar
[6]	Maciejewski A, Szymanski M 1986 J. Phys. Chem. 90 6314 Google Scholar
[7]	Yusa S, Kamachi M, Morishima Y 1998 Photochem. Photobiol. 67 519 Google Scholar
[8]	Nickel B, Klemp D 1993 Chem. Phys. 174 297 Google Scholar
[9]	Nickel B, Klemp D 1993 Chem. Phys. 174 319 Google Scholar
[10]	Uoyama H, Goushi K, Shizu K, Nomura H, Adachi C 2012 Nature 492 234 Google Scholar
[11]	Sato K, Shizu K, Yoshimura K, Kawada A, Miyazaki H, Adachi C 2013 Phys. Rev. Lett. 110 247410
[12]	Tanaka H, Shizu K, Miyazaki H, Adachi C 2012 Chem. Commun. 48 11392 Google Scholar
[13]	Lee J, Shizu K, Tanaka H, Nomura H, Yasuda T, Adachi C 2013 J. Mater. Chem. C 1 4599 Google Scholar
[14]	Liu L, Wei Q, Cheng Y, Ma H, Xiong S, Zhang X 2020 J. Mater. Chem. C 8 5839 Google Scholar
[15]	Bachilo S M, Benedetto A F, Weisman R B, Nossal J R, Billups W E 2000 J. Phys. Chem. A 104 11265 Google Scholar
[16]	Arbohast J W, Foote C S 1991 J. Am. Chem. Soc. 113 8886 Google Scholar
[17]	Wasielewski M R, O'Neil M P, Lykke K R, Pellin M J, Gruen D M 1991 J. Am. Chem. Soc. 113 2774 Google Scholar
[18]	Argentine S M, Kota K T, Francis A H 1995 J. Am. Chem. Soc. 117 11762 Google Scholar
[19]	Berberan-Santos M N, Garcia J M M 1996 J. Am. Chem. Soc. 118 9391 Google Scholar
[20]	Wang Y 1992 J. Phys. Chem. 96 764 Google Scholar
[21]	Salazar F A, Fedorov A, Berberan-Santos M N 1997 Chem. Phys. Lett. 271 361 Google Scholar
[22]	Anthony S M, Bachilo S M, Weisman R B 2003 J. Phys. Chem. A 107 10674 Google Scholar
[23]	Li X 2007 Acta Phys. -Chim. Sin. 23 1792 Google Scholar
[24]	Augusto V, Baleizão C, Berberan-Santos M N, Farinha J P S 2010 J. Mater. Chem. 20 1192 Google Scholar
[25]	Zhao J, Du Q, Zhou S, Kumar V 2020 Chem. Rev. 120 9021 Google Scholar
[26]	Zhao J, Ma L, Tian D, Xie R 2008 J. Comput. Theor. Nanosci. 5 7
[27]	Oku T, Nishiwaki A, Narita I 2004 Sci. Technol. Adv. Mater. 5 635
[28]	Oku T, Nishiwaki A, Narita I, Gonda M 2003 Chem. Phys. Lett. 380 620 Google Scholar
[29]	Oku T, Nishiwaki A, Narita I 2004 Solid State Commun. 130 171 Google Scholar
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[31]	Oku T, Kuno Masaki, Narita I 2002 Diamond Relat. Mater. 11 940 Google Scholar
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[33]	Oku T, Hirano T, Kuno M, Kusunose T, Niihara K, Suganuma K 2000 Mater. Sci. Eng. B 74 206
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[46]	Peng Q, Fan D, Duan R, Yi Y, Niu Y, Wang D, Shuai Z 2017 J. Phys. Chem. C 121 13448 Google Scholar
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[48]	Kumar K S, Patnaik A 2010 J. Comput. Chem. 31 1182
[49]	Chen X K, Tsuchiya Y, Ishikawa Y, Zhong C, Adachi C, Brédas J L 2017 Adv. Mater. 29 1702767 Google Scholar
[50]	Taffet E J, Olivier Y, Lam F, Beljonne D, Scholes G D 2018 J. Phys. Chem. Lett. 9 1620 Google Scholar
[51]	Saigo M, Miyata K, Tanaka S, Nakanotani H, Adachi C, Onda K 2019 J. Phys. Chem. Lett. 10 2475 Google Scholar
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[54]	Palit D K, Sapre A V, Mittal J P, Rao C N R 1992 Chem. Phys. Lett. 195 1 Google Scholar
[55]	Sun Y P, Wang P, Hamilton N B 1993 J. Am. Chem. Soc. 115 6378 Google Scholar
[56]	Khandelwal P, Poddar P 2017 J. Mater. Chem. B 5 9055 Google Scholar
[57]	Marcus R A 1956 J. Chem. Phys. 24 966 Google Scholar
[58]	Marcus R A Sutin N 1985 Biochim. Biophys. Acta 811 265 Google Scholar
[59]	Marcus R A 1993 Rev. Mod. Phys. 65 599 Google Scholar
[60]	Samanta P K, Kim D, Coropceanu V, Brédas J L 2017 J. Am. Chem. Soc. 139 4042
[61]	Gao X, Bai S, Fazzi D, Niehaus T, Barbatti M, Thiel W 2017 J. Chem. Theory Comput. 13 515 Google Scholar
[62]	Liu Y, Lin M, Zhao Y 2017 J. Phys. Chem. A 121 1145
[63]	Turro, N J 1991 Modern Molecular Photochemistry (Sausalito, CA: University Science Books) p29
[64]	Lu T, Chen F 2012 J. Comput. Chem. 33 580 Google Scholar
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Cited By

图 1 6种类富勒烯团簇的基态结构, 其中B, N, P, Al, Ga原子的颜色分别用浅粉色、蓝色、浅紫色、紫粉色和棕色表示

Figure 1. Ground-state structures of six fullerene-like clusters. The B, N, P, Al, and Ga atoms are shown in pink, blue, purple, magenta, and brown colors, respectively.

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图 2 类富勒烯团簇的电子态密度. 填充和未填充区域分别代表占据态和未占据态, 数字给出HOMO-LUMO能隙, 插图为前线轨道分布, 等值面设为0.04 a.u.

Figure 2. Density of states (DOS) of fullerene-like clusters in their ground states. The occupied states are shadowed. The HOMO-LUMO gap is given for each cluster. The insets display the HOMO and LUMO wavefunctions, with an isosurface value of 0.04 a.u.

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图 3 类富勒烯团簇的(a)吸收光谱和(b)发射光谱

Figure 3. (a) Absorption spectra and (b) emission spectra of fullerene-like clusters.

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图 4 (a)类富勒烯团簇的基态($ {E}_{\mathrm{H}\mathrm{L}}^{\mathrm{S}0} $)、激发单重态($ {E}_{\mathrm{H}\mathrm{L}}^{\mathrm{S}1} $)和三重态的HOMO-LUMO能隙($ {E}_{\mathrm{H}\mathrm{L}}^{\mathrm{T}1} $); (b)发射波长与$ {E}_{\mathrm{H}\mathrm{L}}^{\mathrm{S}1} $的关系图

Figure 4. (a) Histogram of HOMO-LUMO gaps of the ground state ($ {E}_{\mathrm{H}\mathrm{L}}^{\mathrm{S}0} $), excited singlet state ($ {E}_{\mathrm{H}\mathrm{L}}^{\mathrm{S}1} $) and triplet state for the fullerene-like clusters ($ {E}_{\mathrm{H}\mathrm{L}}^{\mathrm{T}1} $); (b) relationship between emission wavelength and $ {E}_{\mathrm{H}\mathrm{L}}^{\mathrm{S}1} $.

DownLoad: Full-Size Img PowerPoint

图 5 类富勒烯团簇S₁态的空穴(黄色)和电子(粉色)密度分布. 数字给出空穴和电子波函数的重叠值, 等值面设为0.04 a.u.

Figure 5. Electron (magenta) and hole (yellow) density distributions for the excited singlet state of fullerene-like clusters. The overlap between hole and electron wavefunctions are given for each cluster, with an isosurface value of 0.04 a.u.

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表 1 6种类富勒烯团簇的基态性质, 包括对称性(Sym.)、直径(D)、平均键长(d)、最小频率(ν_min)、原子间电荷转移(CT)、键级(BO)、HOMO-LUMO能隙($ {E}_{\mathrm{H}\mathrm{L}}^{\mathrm{S}0} $)以及吸收波长(λ_abs)

Table 1. Ground-state properties of six fullerene-like clusters, including the symmetry (Sym.), diameter (D), average bond lengths (d), minimum frequency (ν_min), Mulliken charge transfer (CT), average wiberg bond order (BO), HOMO-LUMO gap ($ {E}_{\mathrm{H}\mathrm{L}}^{\mathrm{S}0} $), and absorption wavelength (λ_abs).

Fullerene-like clusters	Sym.	D/Å	d/Å	ν_min/ cm^–1	CT /e	BO	$ {E}_{\mathrm{H}\mathrm{L}}^{\mathrm{S}0} $/eV	λ_abs /nm
B₁₂N₁₂	T_h	4.80	1.46	323.19	1.45	0.87	6.54	189.60
B₂₄N₂₄	S₈	6.68	1.44	155.05	1.14	0.88	6.11	202.94
B₃₆N₃₆	T_d	8.44	1.46	169.51	1.29	0.87	6.20	200.00
B₁₂P₁₂	T_h	6.35	1.91	147.75	0.16	1.91	3.30	375.75
Al₁₂N₁₂	T_h	5.96	1.82	154.33	1.93	1.83	3.62	342.54
Ga₁₂N₁₂	T_h	6.17	1.88	104.80	1.76	0.62	2.83	438.16

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表 2 6种类富勒烯团簇的激发态性质, 包括S₁态的发射波长(λ_ex)、HOMO-LUMO能隙($ {E}_{\mathrm{H}\mathrm{L}}^{\mathrm{S}1} $)、激发能(E_S1)、S₁态和T₁态的能量差(∆E_ST)、自旋-轨道耦合常数(V)、以及重组能(λ_S, λ_T)

Table 2. Excited-state properties of six fullerene-like clusters, including emission wavelength (λ_ex), HOMO-LUMO gap ($ {E}_{\mathrm{H}\mathrm{L}}^{\mathrm{S}1} $), and emission energy of S₁ state (E_S1), energy difference between the S₁ and T₁ state (∆E_ST), spin-orbit coupling constant (V), and recombination energy of S₁ state and T₁ state (λ_S, λ_T).

Fullerene-like clusters	λ_ex/nm	$ {E}_{\mathrm{H}\mathrm{L}}^{\mathrm{S}1} $/eV	E_S1/eV	∆E_ST/eV	V/cm^–1	λ_S/eV	λ_T/eV
B₁₂N₁₂	488.38	3.02	2.54	0.25	0.70	7.0×10^–3	3.0×10^–4
B₂₄N₂₄	405.36	3.69	3.06	0.25	0.01	1.3×10^–2	1.2×10^–2
B₃₆N₃₆	462.40	3.32	2.68	0.27	0.26	8.0×10^–3	1.0×10^–2
B₁₂P₁₂	706.93	2.08	1.75	0.29	0.07	2.3×10^–2	0.14
Al₁₂N₁₂	455.83	3.00	2.72	0.27	0.29	6.8×10^–2	0.15
Ga₁₂N₁₂	644.47	2.19	1.92	0.14	9.86	1.9×10^–2	3.0×10^–3

DownLoad: CSV

[1]	Baleizao C, Berberan-Santos M N 2008 Ann. N. Y. Acad. Sci. 1130 224 Google Scholar
[2]	Dos Santos P L, Etherington M K, Monkman A P 2018 J. Mater. Chem. C 6 4842 Google Scholar
[3]	Parker C A, Hatchard C G 1961 Trans. Faraday Soc. 57 1894 Google Scholar
[4]	Lam S K, Lo D 1997 Chem. Phys. Lett. 281 35 Google Scholar
[5]	Wolf M W, Legg K D, Brown R E, Singer L A, Parks J H 1975 J. Am. Chem. Soc. 97 4490 Google Scholar
[6]	Maciejewski A, Szymanski M 1986 J. Phys. Chem. 90 6314 Google Scholar
[7]	Yusa S, Kamachi M, Morishima Y 1998 Photochem. Photobiol. 67 519 Google Scholar
[8]	Nickel B, Klemp D 1993 Chem. Phys. 174 297 Google Scholar
[9]	Nickel B, Klemp D 1993 Chem. Phys. 174 319 Google Scholar
[10]	Uoyama H, Goushi K, Shizu K, Nomura H, Adachi C 2012 Nature 492 234 Google Scholar
[11]	Sato K, Shizu K, Yoshimura K, Kawada A, Miyazaki H, Adachi C 2013 Phys. Rev. Lett. 110 247410
[12]	Tanaka H, Shizu K, Miyazaki H, Adachi C 2012 Chem. Commun. 48 11392 Google Scholar
[13]	Lee J, Shizu K, Tanaka H, Nomura H, Yasuda T, Adachi C 2013 J. Mater. Chem. C 1 4599 Google Scholar
[14]	Liu L, Wei Q, Cheng Y, Ma H, Xiong S, Zhang X 2020 J. Mater. Chem. C 8 5839 Google Scholar
[15]	Bachilo S M, Benedetto A F, Weisman R B, Nossal J R, Billups W E 2000 J. Phys. Chem. A 104 11265 Google Scholar
[16]	Arbohast J W, Foote C S 1991 J. Am. Chem. Soc. 113 8886 Google Scholar
[17]	Wasielewski M R, O'Neil M P, Lykke K R, Pellin M J, Gruen D M 1991 J. Am. Chem. Soc. 113 2774 Google Scholar
[18]	Argentine S M, Kota K T, Francis A H 1995 J. Am. Chem. Soc. 117 11762 Google Scholar
[19]	Berberan-Santos M N, Garcia J M M 1996 J. Am. Chem. Soc. 118 9391 Google Scholar
[20]	Wang Y 1992 J. Phys. Chem. 96 764 Google Scholar
[21]	Salazar F A, Fedorov A, Berberan-Santos M N 1997 Chem. Phys. Lett. 271 361 Google Scholar
[22]	Anthony S M, Bachilo S M, Weisman R B 2003 J. Phys. Chem. A 107 10674 Google Scholar
[23]	Li X 2007 Acta Phys. -Chim. Sin. 23 1792 Google Scholar
[24]	Augusto V, Baleizão C, Berberan-Santos M N, Farinha J P S 2010 J. Mater. Chem. 20 1192 Google Scholar
[25]	Zhao J, Du Q, Zhou S, Kumar V 2020 Chem. Rev. 120 9021 Google Scholar
[26]	Zhao J, Ma L, Tian D, Xie R 2008 J. Comput. Theor. Nanosci. 5 7
[27]	Oku T, Nishiwaki A, Narita I 2004 Sci. Technol. Adv. Mater. 5 635
[28]	Oku T, Nishiwaki A, Narita I, Gonda M 2003 Chem. Phys. Lett. 380 620 Google Scholar
[29]	Oku T, Nishiwaki A, Narita I 2004 Solid State Commun. 130 171 Google Scholar
[30]	Oku T, Narita I, Nishiwaki A 2004 J. Phys. Chem. Solids 65 369 Google Scholar
[31]	Oku T, Kuno Masaki, Narita I 2002 Diamond Relat. Mater. 11 940 Google Scholar
[32]	Fowler P W, Heine T, Mitchell D, Schmidt R, Seifert G 1996 J. Chem. Soc. , Faraday Trans. 92 2197 Google Scholar
[33]	Oku T, Hirano T, Kuno M, Kusunose T, Niihara K, Suganuma K 2000 Mater. Sci. Eng. B 74 206
[34]	Runge E, Gross E K U 1984 Phys. Rev. Lett. 52 997 Google Scholar
[35]	Marques M A L, Gross E K U 2004 Annu. Rev. Phys. Chem. 55 427 Google Scholar
[36]	Frisch M, Trucks G, Schlegel H, et al. 2016 Gaussian 16 (Revision A. 03) (Wallingford, CT: Gaussian. Inc.)
[37]	Hongzhiwei Technology, Device Studio, Version 2021 A, China. 2021. Available online: https://iresearch.net.cn/cloudSoftware (accessed on 21 January 2022)
[38]	Shuai Z 2020 Chin. J. Chem. 38 1223 Google Scholar
[39]	Wu X, Liang X, Du Q, et al. 2018 J. Phys. Condens. Matter 30 354002 Google Scholar
[40]	Wu X, Zhou S, Huang X, Chen M, Bruce King R, Zhao J 2018 J. Comput. Chem. 39 2268 Google Scholar
[41]	Sai L, Wu X, Gao N, Zhao J, Bruce King R 2017 Nanoscale 9 13905 Google Scholar
[42]	Wu X, Sai L, Zhou S, Zhou P, Chen M, Springborg M, Zhao J 2020 Phys. Chem. Chem. Phys. 22 12959 Google Scholar
[43]	Watanabe K, Taniguchi T, Kanda H 2004 Nat. Mater. 3 404 Google Scholar
[44]	Lambrecht W R L, Segall B 1993 Phys. Rev. B 47 9289 Google Scholar
[45]	Zhu Q, Guo X, Zhang J 2019 J. Comput. Chem. 40 1578 Google Scholar
[46]	Peng Q, Fan D, Duan R, Yi Y, Niu Y, Wang D, Shuai Z 2017 J. Phys. Chem. C 121 13448 Google Scholar
[47]	Vincenzo S, Pagliai M, Ciabini L, Cardini G 2001 J. Phys. Chem. A 105 11192 Google Scholar
[48]	Kumar K S, Patnaik A 2010 J. Comput. Chem. 31 1182
[49]	Chen X K, Tsuchiya Y, Ishikawa Y, Zhong C, Adachi C, Brédas J L 2017 Adv. Mater. 29 1702767 Google Scholar
[50]	Taffet E J, Olivier Y, Lam F, Beljonne D, Scholes G D 2018 J. Phys. Chem. Lett. 9 1620 Google Scholar
[51]	Saigo M, Miyata K, Tanaka S, Nakanotani H, Adachi C, Onda K 2019 J. Phys. Chem. Lett. 10 2475 Google Scholar
[52]	Kasha M 1950 Discuss. Faraday Soc. 9 14 Google Scholar
[53]	Yuan F, Yuan T, Sui L, Wang Z, Xi Z, Li Y, Li X, Fan L, Tan Z, Chen A, Jin M, Yang S 2018 Nat. Commun. 9 1 Google Scholar
[54]	Palit D K, Sapre A V, Mittal J P, Rao C N R 1992 Chem. Phys. Lett. 195 1 Google Scholar
[55]	Sun Y P, Wang P, Hamilton N B 1993 J. Am. Chem. Soc. 115 6378 Google Scholar
[56]	Khandelwal P, Poddar P 2017 J. Mater. Chem. B 5 9055 Google Scholar
[57]	Marcus R A 1956 J. Chem. Phys. 24 966 Google Scholar
[58]	Marcus R A Sutin N 1985 Biochim. Biophys. Acta 811 265 Google Scholar
[59]	Marcus R A 1993 Rev. Mod. Phys. 65 599 Google Scholar
[60]	Samanta P K, Kim D, Coropceanu V, Brédas J L 2017 J. Am. Chem. Soc. 139 4042
[61]	Gao X, Bai S, Fazzi D, Niehaus T, Barbatti M, Thiel W 2017 J. Chem. Theory Comput. 13 515 Google Scholar
[62]	Liu Y, Lin M, Zhao Y 2017 J. Phys. Chem. A 121 1145
[63]	Turro, N J 1991 Modern Molecular Photochemistry (Sausalito, CA: University Science Books) p29
[64]	Lu T, Chen F 2012 J. Comput. Chem. 33 580 Google Scholar
[65]	Liu Z, Lu T, Chen Q 2020 Carbon 165 461 Google Scholar
[66]	Grabowski Z R, Rotkiewicz K 2003 Chem. Rev. 103 3899 Google Scholar

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Vol. 71, Issue 12 - 2022-06-20

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