Identification of vibrational excitations and optical transitions of the organic electron donor tetraphenyldibenzoperiflanthene (DBP).
Identification of vibrational excitations and optical transitions of the organic electron donor tetraphenyldibenzoperiflanthene (DBP).
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DOI：
10.1039/c5cp03761a
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发表时间：
2015-11
期刊：
影响因子：
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通讯作者：
G. Rouillé;T. Kirchhuebel;M. Rink;M. Gruenewald;J. Kröger;R. Forker;T. Fritz
中科院分区：
文献类型：
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作者：
G. Rouillé;T. Kirchhuebel;M. Rink;M. Gruenewald;J. Kröger;R. Forker;T. Fritz
四苯基二苯并二氢萘（DBP）作为光伏应用中的有机电子给体引起了人们的兴趣。为了帮助分析DBP薄膜形成过程中测得的振动和光学光谱，我们研究了该分子的振动模式和电子态。的电子基态的振动模式的信息已被嵌入在聚乙烯和碘化铯颗粒的DBP颗粒的红外吸收光谱和使用密度泛函理论（DFT）的计算。电子跃迁已被测量的UV/维斯吸收光谱应用到DBP分子隔离在稀有气体矩阵。这些测量结果进行了比较从头算和半经验计算的结果。特别地，在S1 ← S 0跃迁中观察到的振动模式被解释使用理论振动光谱与从头算模型计算。利用实验和计算结果分析了沉积在Au（111）表面的DBP分子的高分辨电子能量损失谱（HREELS）数据。它们也被用来检查由差分反射光谱（DRS）的DBP分子沉积在白云母（0001）表面上进行的测量。结果表明，DBP分子在云母（0001）表面上没有明显的化学吸附。关于DBP在Au（111）上的第一单层，HREELS数据与正面锚定和不存在强电子耦合一致。
Tetraphenyldibenzoperiflanthene (DBP) attracts interest as an organic electron donor for photovoltaic applications. In order to assist in the analysis of vibrational and optical spectra measured during the formation of thin films of DBP, we have studied the vibrational modes and the electronic states of this molecule. Information on the vibrational modes of the electronic ground state has been obtained by IR absorption spectroscopy of DBP grains embedded in polyethylene and CsI pellets and by calculations using density functional theory (DFT). Electronic transitions have been measured by UV/vis absorption spectroscopy applied to DBP molecules isolated in rare-gas matrices. These measurements are compared with the results of ab initio and semi-empirical calculations. Particularly, the vibrational pattern observed in the S1 ← S0 transition is interpreted using a theoretical vibronic spectrum computed with an ab initio model. The results of the previous experiments and calculations are employed to analyze the data obtained by high-resolution electron energy loss spectroscopy (HREELS) applied to DBP molecules deposited on a Au(111) surface. They are also used to examine the measurements performed by differential reflectance spectroscopy (DRS) on DBP molecules deposited on a muscovite mica(0001) surface. It is concluded that the DBP molecules in the first monolayer do not show any obvious degree of chemisorption on mica(0001). Regarding the first monolayer of DBP on Au(111), the HREELS data are consistent with a face-on anchoring and the absence of strong electronic coupling.