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首页> 外文期刊>RSC Advances >Influence of push-pull configuration on the electro-optical and charge transport properties of novel naphtho-difuran derivatives: a DFT study
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Influence of push-pull configuration on the electro-optical and charge transport properties of novel naphtho-difuran derivatives: a DFT study

机译：推挽式配置对新型萘-二呋喃衍生物的电光和电荷传输性质的影响：DFT研究

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摘要

We present a density functional theory (DFT) study pertaining to electro-optical and charge transport properties of two novel derivatives of diphenyl-naphtho[2,1-b: 6,5-b'] difuran (DPNDF) as investigated based on push-pull configuration. Both molecular structures of the designed derivatives were optimized, in ground state (S-0) as well as excited state (S-1), using DFT and time-dependent DFT (TD-DFT) respectively. The push-pull configuration effect was studied meticulously for different electro-optical properties including adiabatic/vertical electron affinity (EAa/EAv), adiabatic/vertical ionization potential (IPa/IPv) and hole/electron reorganization energies (lambda(h)/lambda(e)), hole/electron transfer integrals (V-h/V-e), hole/electron mobility and photostability. We observed smaller lambda(e), improved V-e and higher electron mobility for compound 1 compared with the parent molecule. Our calculated value of the electron mobility for compound 1 (2.43 cm(2) V-1 s(-1)) revealed it to be an efficient electron transport material. Moreover, the influence of the push-pull on the electronic structure was also investigated by calculating the total and partial density of states (DOS). Taking advantage of the strong push-pull configurations effect on other properties, the study of the designed chemical systems was extended to their nonlinear optical (NLO) properties. Our designed novel derivatives (1 & 2) exhibited significantly larger amplitude values for first hyperpolarizability with beta(tot) equal to 209.420 x 10(-30) esu for compound 1 and 333.830 x 10(-30) esu for compound 2. It was found that the first hyperpolarizability and HOMO-LUMO energy gap are in an inverse relationship for compounds 1 and 2.
机译：我们进行了基于密度泛函理论（DFT）的研究，涉及基于推压研究的二苯基-萘[2,1-b：6,5-b']二呋喃（DPNDF）的两种新型衍生物的电光和电荷传输性质-pull配置。分别使用DFT和时间依赖性DFT（TD-DFT）对设计衍生物的两种分子结构进行了优化，分别处于基态（S-0）和激发态（S-1）。对于不同的电光特性，包括绝热/垂直电子亲和力（EAa / EAv），绝热/垂直电离电势（IPa / IPv）和空穴/电子重组能（lambda（h）/ lambda），认真研究了推挽结构效应（e）），空穴/电子转移积分（Vh / Ve），空穴/电子迁移率和光稳定性。我们观察到与母体分子相比，化合物1的Lambda（e）较小，V-e改善，电子迁移率更高。我们对化合物1（2.43 cm（2）V-1 s（-1））的电子迁移率的计算值表明，它是一种有效的电子传输材料。此外，还通过计算状态的总密度和部分密度（DOS）研究了推挽对电子结构的影响。利用强推挽式配置对其他特性的影响，对设计的化学系统的研究扩展到其非线性光学（NLO）特性。我们设计的新型衍生物（1＆2）的首次超极化性表现出明显更大的振幅值，化合物1的beta（tot）等于209.420 x 10（-30）esu，化合物2的333.830 x 10（-30）esu。发现化合物1和2的第一个超极化率和HOMO-LUMO能隙成反比关系。

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