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蒽(anthracene)具有良好的热稳定性以及较高的荧光量子产率的优点, 是最早用于研究有机发光器件(organic light-emitting device, OLED)的材料之一. 在本文中, 主要利用量子化学方法研究了不同外电场对蒽分子激发特性的影响规律. 首先采用密度泛函理论(density functional theory, DFT)在6-311G(d, p)基组水平上对蒽分子基态结构进行优化, 基于稳定基态结构, 利用含时密度泛函(time-dependent density functional theory, TDDFT)以及同一基组水平, 计算出蒽分子的前十个激发态的激发能、跃迁偶极矩、振子强度和紫外吸收光谱等数据. 然后以密度泛函B3P86方法优化出的不同外电场下蒽分子基态结构为基础, 使用TDDFT方法研究了不同外电场对蒽分子前线轨道能级和激发特性的影响规律. 结果显示, 无场时蒽分子在紫外区域234.50 nm处有一个较强的吸收峰, 对应基态电子跃迁至第5激发态吸收光子波长; 在外电场作用下, 蒽分子电子由基态跃迁到激发态的各项光谱参数均有显著变化, 加场后蒽分子的吸收光谱发生了红移, 由紫外波段移向了紫外–可见光波段, 与实验值相符合. 分子前线轨道的计算结果也表明蒽分子的最高占据轨道(highest occupied molecular orbital, HOMO)和最低未占据轨道(lowest unoccupied molecular orbital, LUMO)能量差值在不同电场下存在差异.The theoretical investigations on the molecular energy levels, energy gaps, and the singlet-singlet electronic excitation properties (such as absorption spectra, excited energy, oscillator strengths) of the anthracene molecule in different external electric field were carried out by employing density functional theory (DFT) and time-dependent density functional theory (TDDFT) method with 6-311G(d, p) basis set. The stable molecular structure in ground state was optimized by DFT. The calculated results show that the absorption bands of anthracene molecule concentrate in ultraviolet region without external electric field, the absorption peak of which corresponds to the S0→S5 transitions with an excitation wavelength of 234.5 nm. The calculated absorption spectra agree well with the experimental data. Moreover, it is noticeable that the effects of the external electric field on optical properties cannot be neglected. The ultraviolet absorption spectra of anthracene molecule show a red shift into the blue-light region with the increases of electric field intensity. At the same time, the energy gaps between LUMO and HOMO for the anthracene molecule decrease with the increase of external electric field intensity. It can be shown that the anthracene molecule is promising as a useful blue-light emitting material through modulating by an electric field.
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Keywords:
- anthracene /
- external electric field /
- excitation properties
[1] Zhang Y F, Forrest S R 2012 Phys. Rev. Lett. 108 267404
[2] Su Y J, Wu X M, Hua Y L, Shen L Y, Jiao Z Q, Dong M S, Yin S G 2012 Chin. Phys. B 21 058503
[3] Duan Y, Chen P, Zhao Y, Liu S Y 2011 Acta Phys. Sin. 60 077805 (in Chinese) [段羽, 陈平, 赵毅, 刘式墉 2011 60 077805]
[4] Mllen K, Scherf U 2006 Organic light emitting devices. Editor (Wiley Online Library).
[5] Tang C W, VanSlyke S A 1987 Appl. Phys. Lett. 51 913
[6] Burroughes J, Bradley D, Brown A, Marks R, Mackay K, Friend R, Burns P, Holmes A 1990 Nature 347 539
[7] Howsam M, Jones K C, Ineson P 2001 Environ. Pollut. 113 163
[8] Harvey R G 1991 Polycyclic aromatic hydrocarbons: Chemistry and Carcinogenicity (Cambridge University Press)
[9] Alparone A, Librando V, Minniti Z 2008 Chem. Phys. Lett. 460 151
[10] Pope M, Kallmann H, Magnante P 1963 J. Chem. Phys. 38 2042
[11] Vincett P, Barlow W, Hann R, Roberts G 1982 Thin Solid Films 94 171
[12] Xu G L, Xie H X, Yuan W, Zhang X Z, Liu Y F 2012 Chin. Phys. B 21 053101
[13] Cooper G, Olney T N, Brion C 1995 Chem. Phys. 194 175
[14] Xu G L, Xie H X, Yuan W, Zhang X Z, Liu Y F 2012 Acta Phys. Sin. 61 043104 (in Chinese) [徐国亮, 谢会香, 袁伟, 张现周, 刘玉芳 2012 61 043104]
[15] Fedorov I A, Zhuravlev Y N, Berveno V P 2011 Phys. Chem. Chem. Phys. 13 5679
[16] Wang Y, Chen J W, Li F, Qin H, Qiao X L, Hao C 2009 Chemosphere 76 999
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[1] Zhang Y F, Forrest S R 2012 Phys. Rev. Lett. 108 267404
[2] Su Y J, Wu X M, Hua Y L, Shen L Y, Jiao Z Q, Dong M S, Yin S G 2012 Chin. Phys. B 21 058503
[3] Duan Y, Chen P, Zhao Y, Liu S Y 2011 Acta Phys. Sin. 60 077805 (in Chinese) [段羽, 陈平, 赵毅, 刘式墉 2011 60 077805]
[4] Mllen K, Scherf U 2006 Organic light emitting devices. Editor (Wiley Online Library).
[5] Tang C W, VanSlyke S A 1987 Appl. Phys. Lett. 51 913
[6] Burroughes J, Bradley D, Brown A, Marks R, Mackay K, Friend R, Burns P, Holmes A 1990 Nature 347 539
[7] Howsam M, Jones K C, Ineson P 2001 Environ. Pollut. 113 163
[8] Harvey R G 1991 Polycyclic aromatic hydrocarbons: Chemistry and Carcinogenicity (Cambridge University Press)
[9] Alparone A, Librando V, Minniti Z 2008 Chem. Phys. Lett. 460 151
[10] Pope M, Kallmann H, Magnante P 1963 J. Chem. Phys. 38 2042
[11] Vincett P, Barlow W, Hann R, Roberts G 1982 Thin Solid Films 94 171
[12] Xu G L, Xie H X, Yuan W, Zhang X Z, Liu Y F 2012 Chin. Phys. B 21 053101
[13] Cooper G, Olney T N, Brion C 1995 Chem. Phys. 194 175
[14] Xu G L, Xie H X, Yuan W, Zhang X Z, Liu Y F 2012 Acta Phys. Sin. 61 043104 (in Chinese) [徐国亮, 谢会香, 袁伟, 张现周, 刘玉芳 2012 61 043104]
[15] Fedorov I A, Zhuravlev Y N, Berveno V P 2011 Phys. Chem. Chem. Phys. 13 5679
[16] Wang Y, Chen J W, Li F, Qin H, Qiao X L, Hao C 2009 Chemosphere 76 999
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