Density functional theory calculation of spectrum and excitation properties of mer-Alq<sub>3</sub>

Peng Jie; Zhang Si-Jie; Wang Ke; Dove Martin

doi:10.7498/aps.69.20191453

Abstract

Meridional tris(8-hydroxyquinoline)aluminum (III) (mer-Alq₃) is an organometallic semiconductor material with phenomenal photo-electric properties. In order to understand the molecular luminescence properties of mer-Alq₃, the density functional theoretical (B3LYP) method with 6-31G^* basis set is employed to calculate its structure, infrared spectrum and Raman spectrum and the frontier molecular orbital of its ground state. The UV-vis absorption and the excited state characteristics are investigated by the time-dependent density functional theory (TD-DFT) method. The results show that the calculated spectral characteristics are in good agreement with the experimental data. The electron cloud of the highest occupied molecular orbital (HOMO) is located mostly on the phenoxide ring, whereas that of the lowest unoccupied molecular orbital (LUMO) sits on the pyridine ring. The absorption peaks of the UV-visible absorption spectrum are located in the visible and ultraviolet region. S0→S2 is attributed to the superposition of the π-π^* local excitation in the direction from benzene ring to pyridine ring and the n-π^* local excitation in the direction from oxygen atom to pyridine ring. The π-π^* local excitation from benzene ring to pyridine ring is S0→S4. The superposition of π-n local excitation from benzene to carbon and n-n local excitation from oxygen to carbon are excited by S0→S11. S0→S14 is charge-transfer excitation and contributed by the superposition of π-π^* in the direction from benzene ring to pyridine ring and n-π^* in the direction from oxygen atom to pyridine ring. This work is significant for understanding the basic properties of mer-Alq₃ and the mechanisms of electron excitations. It provides a deeper insight into the luminescence mechanism of mer-Alq₃, thus playing a guidance role in further improving the luminescence efficiency and regulating the spectral range of the light-emitting mer-Alq₃.

Keywords:

Authors and contacts

Sino-British Materials Research Institute, College of Physics, Sichuan University, Chengdu 610065, China

Corresponding author: Zhang Si-Jie, sijie.zhang@scu.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 61871451), the Natural Science Foundation for Young Scientists of Sichuan Province, China (Grant No. 2017JQ0021), and the Awards of the Ministry of Science and Technology and the Natural Science Foundation of Guizhou Education University, China (Grant No. QKHPTRC[2017]5790-03)

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References

[1]	段炼, 邱勇 2015 材料研究学报 29 321 Google Scholar Duan L, Qiu Y 2015 Chin. J. Mater. Res. 29 321 Google Scholar
[2]	周瑞, 安忠维, 柴生勇 2004 光谱学与光谱分析 08 922 Google Scholar Zhou R, An Z W, Chai S Y 2004 Spectrosc. Spect. Anal. 08 922 Google Scholar
[3]	Xu H, Chen R F, Sun Q, Lai W Y, Su Q Q, Huang W, Liu X G 2014 Chem. Soc. Rev. 43 3259 Google Scholar
[4]	Tang C W, VanSlyke S A 1987 Appl. Phys. Lett. 51 913 Google Scholar
[5]	Liao S H, Shiu J R, Liu S W, Yeh S J, Chen Y H, Chen C T, Chow T J, Wu C I 2009 J. Am. Chem. Soc. 131 763 Google Scholar
[6]	Liu R, Gan Z Q, Shinar R, Shinar J 2011 Phys. Rev. B 83 245302 Google Scholar
[7]	Katakura R, Koide Y 2006 Inorg. Chem. 45 5730 Google Scholar
[8]	许金钩, 王尊本 2006 荧光分析法 (北京: 科学出版社) 第42页 Xu J G, Wang Z B 2006 Fluorescence Analysis (Beijing: Science Press) p42 (in Chinese)
[9]	张蕾, 张学俊 2011 化工中间体 7 28 Zhang L, Zhang X J 2011 Chem. Intermed. 7 28
[10]	Xu B S, Chen L Q, Liu X G, Zhou H F, Xu H F, Fang X H, Wang Y L 2008 Appl. Phys. Lett. 92 103305 Google Scholar
[11]	Pérez-Bolívar C, Takizawa S Y, Nishimura G, Montes V A, Anzenbacher P J 2011 Chem. Eur. J. 17 9076 Google Scholar
[12]	Stampor W, Kalinowski J, Marco P D, Fattori V 1997 Appl. Phys. Lett. 70 1953 Google Scholar
[13]	Xue W M, Wang Y, Chan M C W, Su Z M, Cheung K K, Chen C M 1998 Organomet. 17 1946 Google Scholar
[14]	Xue W M, Chan M C W, Su Z M, Cheung K K, Liu S T, Chen C M 1998 Organomet. 17 1622 Google Scholar
[15]	苏忠民, 高洪泽, 程红, 初蓓, 陈丽华, 王荣顺, 王悦, 沈家骢 2001 中国科学: 化学 31 16 Su Z M, Gao H Z, Chen H, Chu B, Chen L H, Wang R S, Wang Y, Shen J C 2001 Sci. China: Chemistry 31 16
[16]	Curioni A, Boero M, Andreoni W 1998 Chem. Phys. Lett. 294 263 Google Scholar
[17]	Sobereva http://sobereva.com/434 [2019-10-25]
[18]	Tangui L B, Carlo A, Ilaria C 2011 J. Chem. Theory Comput. 7 2498 Google Scholar
[19]	Foresman J B, Frisch A 1996 Exploring chemistry with electronic structure method (2nd edn.) (Pittsburgh: Gaussian, Inc.) p64
[20]	Curioni A, Andreoni W 2001 IBM J. Res. Dev. 45 101 Google Scholar
[21]	Brinkmann M, Gadret G, Muccini M, Taliani C, Masciocchi N, Sironi A 2000 J. Am. Chem. Soc. 122 5147 Google Scholar
[22]	Chemistry Database [DB/OL]. Shanghai Institute of Organic Chemistry of CAS. http://www.organchem.csdb.cn. [1978–2019]
[23]	王媛媛 2006 硕士学位论文 (山东: 山东大学) Wang Y Y 2006 M.S. Thesis (Shangdong: Shandong University) (in Chinese)
[24]	解晓东, 郝玉英, 章日光, 王宝俊 2012 物理学报 61 127201 Google Scholar Xie X D, Hao Y Y, Zhang R G, Wang B J 2012 Acta Phys. Sin. 61 127201 Google Scholar
[25]	卢天, 陈飞武 2011 化学学报 69 2393 Lu T, Chen F W 2011 Acta Chim. Sin. 69 2393
[26]	Lu T, Chen F W 2012 J. Comput. Chem. 33 580 Google Scholar
[27]	Multiwfn Manual, Lu T http://sobereva.com/multiwfn/[2019-9-2]

Cited By

图 1 mer-Alq₃的分子结构

Figure 1. Structure of the mer-Alq₃ molecule.

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图 2 mer-Alq₃分子的红外光谱

Figure 2. Infrared absorption spectrum of mer-Alq₃.

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图 3 mer-Alq₃的拉曼光谱

Figure 3. Raman spectrum of mer-Alq₃.

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图 4 mer-Alq₃前线分子轨道分布图　(a) HOMO-2轨道分布图; (b) HOMO-1轨道分布图; (c) HOMO轨道分布图; (d) LUMO轨道分布图; (e) LUMO+1轨道分布图; (f) LUMO+2轨道分布图

Figure 4. Frontier molecular orbits of mer-Alq₃: (a) HOMO-2 distribution; (b) HOMO-1 distribution; (c) HOMO distribution; (d) LUMO distribution; (e) LUMO+1 distribution; (f) LUMO+2 distribution.

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图 5 mer-Alq₃分子的紫外-可见吸收光谱

Figure 5. UV-Vis absorption spectrum of mer-Alq₃.

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图 6 mer-Alq₃的空穴-电子、Chole-Cele、S_r示意图　(a)−(c) S2的空穴-电子, Chole-Cele, S_r图; (d)−(f) S4的空穴-电子, Chole-Cele, S_r图; (g)−(i) S11的空穴-电子, Chole-Cele, S_r图; (j)−(l) S14的空穴-电子, Chole-Cele, S_r图

Figure 6. Electron-hole, Chole-Cele and S_r distributions of mer-Alq₃ respectively: (a)−(c) Electron-hole, Chole-Cele, S_r distribution at S2 state geometry; (d)−(f) Electron-hole, Chole-Cele, S_r distribution at S4 state geometry; (g)−(i) Electron-hole, Chole-Cele, S_r distribution at S11 state geometry; (j)−(l) Electron-hole, Chole-Cele, S_r distribution at S14 state geometry

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表 1 mer-Alq₃分子的键长

Table 1. Bond lengths of the mer-Alq₃.

Bond	B3LYP/6-31G*/Å	Experimental results/Å^[21]
Al-Na	2.08377	2.0502
Al-Nb	2.12565	2.0872
Al-Nc	2.06431	2.0172
Al-Oa	1.85545	1.8502
Al-Ob	1.88106	1.8602
Al-Oc	1.88398	1.8572

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表 2 mer-Alq₃分子中部分振动模式指认

Table 2. Identification of partial vibration modes of mer-Alq₃.

V_experiment/cm^–1	V_theory/cm^–1	Vibration analysis	V_experiment/cm^–1	V_theory/cm^–1	Vibration analysis
398	408	分子骨架扭曲变形	1228	1268	C—N伸缩振动, C—H平面摇摆振动, 剪式振动
416	422	分子骨架扭曲变形, 环1环2环5 环6上C—H平面摇摆振动, 环3环4上C—H扭曲振动	1280	1334	C—O, C—C伸缩振动, C—H平面摇摆振动
457	470	C—H扭曲振动	1328	1376	C—H平面摇摆振动, 剪式振动
548	554	Al-O50伸缩振动, 环1环2呼吸振动	1383	1422	C—C伸缩振动, C—H平面摇摆振动
642	662	Al-O50伸缩振动, C—H扭曲振动	1424	1438	C—N、C—C伸缩振动, C—H 平面摇摆振动, 剪式振动
746	768	Al-O面外弯曲振动, 环3环4呼吸振动	1468	1512	C—N伸缩振动, C—C伸缩振动, C—H平面摇摆振动
787	796	C—H扭曲振动	1499	1550	C—C伸缩振动, C—H平面摇摆振动
803	820	苯环和吡啶环变形振动	1579	1636	C—N伸缩振动, C—C伸缩振动, C—H平面摇摆振动, 剪式振动
823	836	C—H面外摇摆振动	1606	1658	C—N伸缩振动, C—C伸缩振动, C—H平面摇摆振动, 剪式振动
1114	1140	C—H剪式振动	3039	3202	苯环上C—H伸缩振动

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表 3 mer-Alq₃分子中部分振动模式指认

Table 3. Identification of partial vibration modes of mer-Alq₃.

V_experiment/cm^–1	V_theory/cm^–1	Vibration analysis
507	508	Al—O扭曲振动, 苯环和吡啶环变形振动
529	530	Al—O伸缩振动, 苯环和吡啶环呼吸振动
545	554	Al—O伸缩振动, 苯环和吡啶环呼吸振动
581	586	Al—O扭曲振动, 苯环和吡啶环变形振动
760	768	Al—O伸缩振动, 苯环和吡啶环呼吸振动
1062	1086	C—H平面摇摆振动, 剪式振动
1177	1172	C—H平面摇摆振动, 剪式振动
1393	1422	C—O, C—C伸缩振动, C—H平面摇摆振动, 剪式振动
—	1438	C—N、C—C伸缩振动, C—H平面摇摆振动, 剪式振动
1593	1638	C—C伸缩振动, C—H平面摇摆振动, 剪式振动
—	3216	C—H伸缩振动

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表 4 mer-Alq₃的前线分子轨道能级(单位: arb.units)及分布(单位: %)

Table 4. Frontier molecular orbital energy levels (in arb.units) and distribution (in %) of mer-Alq₃.

分子轨道	能级	Al		a			b			c
分子轨道	能级	Al	O	苯	吡啶	O	苯	吡啶	O	苯	吡啶
H-2	–0.19584	1.51	0.16	0.85	0.93	20.36	64.59	19.94	0.24	0.74	1.15
H-1	–0.19204	1.57	2.05	8.50	2.56	0.36	1.18	1.17	17.19	58.30	17.72
H	–0.18397	1.47	19.25	57.52	17.84	0.36	0.20	0.24	3.58	7.26	2.42
L	–0.06363	1.60	0.06	0.18	0.91	1.66	25.28	64.81	0.29	4.55	12.18
L+1	–0.05496	1.36	0.62	8.41	20.90	0.24	3.24	7.25	1.33	19.64	47.98
L+2	–0.05218	1.28	1.72	21.57	56.03	0.54	1.83	5.13	0.81	6.32	16.59

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表 5 mer-Alq₃分子的电子激发分析表

Table 5. The analysis of electron excitation of mer-Alq₃.

Excited state	λ/nm	f	Transition nature (contribution > 10%)	Transition energy/eV
2	427.15	0.0672	119→121 (45.9956%); 119→122 (23.0683%); 118→120 (21.1263%)	2.9026
4	417.31	0.0425	117→120 (88.1022%)	2.9710
11	304.03	0.0151	119→124 (38.2445%); 119→125 (23.0208%)	4.0781
12	302.87	0.0214	117→123 (66.2078%); 114→120 (20.1638%)	4.0937

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表 6 mer-Alq₃分子的激发态参数

Table 6. Excited state parameters of mer-Alq₃.

	D/Å	S_r/arb.units	H/Å	t/Å
S0 → S2	0.18	0.61	3.57	0.12
S0 → S4	0.99	0.59	2.95	0.41
S0 → S11	0.88	0.79	3.84	–1.38
S0 → S14	0.68	0.43	3.47	2.00

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[1]	段炼, 邱勇 2015 材料研究学报 29 321 Google Scholar Duan L, Qiu Y 2015 Chin. J. Mater. Res. 29 321 Google Scholar
[2]	周瑞, 安忠维, 柴生勇 2004 光谱学与光谱分析 08 922 Google Scholar Zhou R, An Z W, Chai S Y 2004 Spectrosc. Spect. Anal. 08 922 Google Scholar
[3]	Xu H, Chen R F, Sun Q, Lai W Y, Su Q Q, Huang W, Liu X G 2014 Chem. Soc. Rev. 43 3259 Google Scholar
[4]	Tang C W, VanSlyke S A 1987 Appl. Phys. Lett. 51 913 Google Scholar
[5]	Liao S H, Shiu J R, Liu S W, Yeh S J, Chen Y H, Chen C T, Chow T J, Wu C I 2009 J. Am. Chem. Soc. 131 763 Google Scholar
[6]	Liu R, Gan Z Q, Shinar R, Shinar J 2011 Phys. Rev. B 83 245302 Google Scholar
[7]	Katakura R, Koide Y 2006 Inorg. Chem. 45 5730 Google Scholar
[8]	许金钩, 王尊本 2006 荧光分析法 (北京: 科学出版社) 第42页 Xu J G, Wang Z B 2006 Fluorescence Analysis (Beijing: Science Press) p42 (in Chinese)
[9]	张蕾, 张学俊 2011 化工中间体 7 28 Zhang L, Zhang X J 2011 Chem. Intermed. 7 28
[10]	Xu B S, Chen L Q, Liu X G, Zhou H F, Xu H F, Fang X H, Wang Y L 2008 Appl. Phys. Lett. 92 103305 Google Scholar
[11]	Pérez-Bolívar C, Takizawa S Y, Nishimura G, Montes V A, Anzenbacher P J 2011 Chem. Eur. J. 17 9076 Google Scholar
[12]	Stampor W, Kalinowski J, Marco P D, Fattori V 1997 Appl. Phys. Lett. 70 1953 Google Scholar
[13]	Xue W M, Wang Y, Chan M C W, Su Z M, Cheung K K, Chen C M 1998 Organomet. 17 1946 Google Scholar
[14]	Xue W M, Chan M C W, Su Z M, Cheung K K, Liu S T, Chen C M 1998 Organomet. 17 1622 Google Scholar
[15]	苏忠民, 高洪泽, 程红, 初蓓, 陈丽华, 王荣顺, 王悦, 沈家骢 2001 中国科学: 化学 31 16 Su Z M, Gao H Z, Chen H, Chu B, Chen L H, Wang R S, Wang Y, Shen J C 2001 Sci. China: Chemistry 31 16
[16]	Curioni A, Boero M, Andreoni W 1998 Chem. Phys. Lett. 294 263 Google Scholar
[17]	Sobereva http://sobereva.com/434 [2019-10-25]
[18]	Tangui L B, Carlo A, Ilaria C 2011 J. Chem. Theory Comput. 7 2498 Google Scholar
[19]	Foresman J B, Frisch A 1996 Exploring chemistry with electronic structure method (2nd edn.) (Pittsburgh: Gaussian, Inc.) p64
[20]	Curioni A, Andreoni W 2001 IBM J. Res. Dev. 45 101 Google Scholar
[21]	Brinkmann M, Gadret G, Muccini M, Taliani C, Masciocchi N, Sironi A 2000 J. Am. Chem. Soc. 122 5147 Google Scholar
[22]	Chemistry Database [DB/OL]. Shanghai Institute of Organic Chemistry of CAS. http://www.organchem.csdb.cn. [1978–2019]
[23]	王媛媛 2006 硕士学位论文 (山东: 山东大学) Wang Y Y 2006 M.S. Thesis (Shangdong: Shandong University) (in Chinese)
[24]	解晓东, 郝玉英, 章日光, 王宝俊 2012 物理学报 61 127201 Google Scholar Xie X D, Hao Y Y, Zhang R G, Wang B J 2012 Acta Phys. Sin. 61 127201 Google Scholar
[25]	卢天, 陈飞武 2011 化学学报 69 2393 Lu T, Chen F W 2011 Acta Chim. Sin. 69 2393
[26]	Lu T, Chen F W 2012 J. Comput. Chem. 33 580 Google Scholar
[27]	Multiwfn Manual, Lu T http://sobereva.com/multiwfn/[2019-9-2]

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Density functional theory calculation of spectrum and excitation properties of mer-Alq₃

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Density functional theory calculation of spectrum and excitation properties of mer-Alq3

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Density functional theory calculation of spectrum and excitation properties of mer-Alq₃