First-Principles Study on the Electronic Properties of PDPP-Based Conjugated Polymer via Density Functional Theory
First-Principles Study on the Electronic Properties of PDPP-Based Conjugated Polymer via Density Functional Theory
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DOI：
10.1021/acs.jpcb.1c02518
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发表时间：
2021-07-29
影响因子：
3.3
通讯作者：
Kilin, Dmitri
中科院分区：
文献类型：
--
作者：
Alesadi, Amirhadi;Fatima, F.;Kilin, Dmitri
在这项研究中，我们专注于计算预测的电子和光学性质的一维周期性模型的单链的二酮基吡咯并吡咯（DPP）为基础的共轭聚合物（PDPP 3 T）的电子构型的变化，由于电荷注入的函数。我们采用密度泛函理论（DFT）研究了电荷注入对基态和激发态电子性质以及光学性质的影响。我们利用Heyd-Scuseria-Ernzerhof（HSE 06）和Perdew-Burke-Ernzerhof（PBE）泛函来预测带隙和计算吸收光谱。我们的DFT结果指出，利用HSE 06功能结合布里渊区的动量采样可以适当地预测的带隙和吸收光谱与实验数据吻合得很好。此外，我们探讨了电荷载流子注入对PDPP 3 T聚合物电子构型的影响。我们的研究结果表明，电荷载流子注入到PDPP 3 T半导体聚合物模型极大地影响了电性能，并在PDPP 3 T聚合物中的低带隙和高迁移率的电荷载流子结束，提供了定制材料的电子性能为有机光伏和光电器件应用的潜力。
In this study, we focus on computational predictions of the electronic and optical properties of a one-dimensional periodic model of a single chain of a diketopyrrolopyrrole (DPP)-based conjugated polymer (PDPP3T) as a function of electronic configuration changes due to charge injection. We employ density functional theory (DFT) to explore the ground-state and excitedstate electronic properties as well as optical properties influenced by charge injection. We utilize both the Heyd-Scuseria-Ernzerhof (HSE06) and Perdew-Burke-Ernzerhof (PBE) functionals to predict the band gap and compute the absorption spectrum. Our DFT results point out that utilizing the HSE06 functional in conjunction with momentum sampling over the Brillouin zone can appropriately predict the band gap and absorption spectrum in good agreement with experimental data. Moreover, we explore the influence of charge-carrier injection on the electronic configuration of the PDPP3T polymer. Our results indicate that the injection of charge carriers into the PDPP3T semiconducting polymer model greatly affects the electrical properties and ends in a low band gap and high mobility of charge carriers in PDPP3T polymers, offering the potential to tailor the material electronic performance for organic photovoltaic and optoelectronic device applications.