The impact of hetero-aromatic rings on optoelectronic and charge transport properties of fused polycyclic compounds

IF 1.4 4区化学 Q4 CHEMISTRY, INORGANIC & NUCLEAR

Phosphorus, Sulfur, and Silicon and the Related Elements Pub Date : 2024-09-02 DOI:10.1080/10426507.2024.2408769

Pankaj Verma , Vipin Kumar , Prabhakar Chetti

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Abstract

The structural, optoelectronic, and charge-transport properties of linearly fused polycyclic hydrocarbon molecules with heteroatoms (NH, O, S, and Se) in five-membered rings have been investigated using the DFT approach. The hybrid functional B3LYP in combination with the 6–311 + G (d,p) basis set is utilized in the Gaussian 16 W software package for all the calculations. The absorption and emission energies are investigated by using time-dependent density functional theory (TD-DFT) at the same level of theory. To investigate the stability of each molecule concerning its aromaticity, nucleus-independent chemical shift (NICS) values are computed. Electron affinity (EA), hole extraction potential (HEP), ionization potential (IP), and electron extraction potential (EEP) are also reported. The simulated hole (λ_h) and electron (λ_e) reorganization energies for the majority of the molecules are lower than the characteristics hole and electron-transporting materials. The reported fused polycyclic compounds may have potential applications in optoelectronic devices.

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杂芳环对熔融多环化合物光电及电荷输运性质的影响

本文利用离散傅里叶变换方法研究了五元环中杂原子（NH、O、S和Se）线性融合的多环烃分子的结构、光电和电荷输运性质。在高斯16w软件包中使用混合函数B3LYP结合6-311 + G （d,p）基集进行所有计算。利用时间依赖密度泛函理论（TD-DFT）在同一理论水平上研究了吸收和发射能量。为了研究每个分子在芳香性方面的稳定性，计算了核无关化学位移（NICS）值。电子亲和电位（EA）、空穴萃取电位（HEP）、电离电位（IP）和电子萃取电位（EEP）也被报道。大多数分子的模拟空穴（λh）和电子（λe）重组能低于特征空穴和电子传递材料。所报道的熔融多环化合物在光电器件中具有潜在的应用前景。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Phosphorus, Sulfur, and Silicon and the Related Elements 化学-无机化学与核化学

CiteScore

2.60

自引率

7.70%

发文量

103

审稿时长

2.1 months

期刊介绍： Phosphorus, Sulfur, and Silicon and the Related Elements is a monthly publication intended to disseminate current trends and novel methods to those working in the broad and interdisciplinary field of heteroatom chemistry.