本文選題：有機太陽能電池 + 供體材料�。� 參考：《西南大學》2017年碩士論文

【摘要】：本文的主要研究目的設計高性能的有機太陽能電池供體材料,通過密度泛函理論(Density Functional Theory,DFT)以及含時密度泛函理論(Time Dependent Density Functional Theory,TDDFT)在高斯09程序下從理論上研究了一系列有機聚合物及小分子化合物的光電性質(zhì)�；诖罅康奈墨I查閱,設計了一系列有潛力的高性能光伏材料,并在理論上對其電子性質(zhì)、光學性質(zhì)、光伏性質(zhì)等進行了對比研究。經(jīng)過理論的分析和預測,為有機太陽能電池供體材料的合成和發(fā)展提供思路和方向。第一節(jié)介紹了有機太陽能電池的工作原理,發(fā)展歷程,以及近年來的研究現(xiàn)狀。同時也從太陽能電池供體的角度分析了該領域的研究方向,對供體材料的進一步發(fā)展做了展望。陳述了選擇該課題的理由以及本文工作的重點及亮點。第二節(jié)介紹了在本文的研究中運用到的理論計算方法,密度泛函理論以及含時密度泛函理論,對常用方法和基本原理進行了簡要陳述。同時,還對Marcus電荷轉(zhuǎn)移理論在電子轉(zhuǎn)移的研究中的相關應用做了簡要介紹。第三節(jié)研究了基于苯并二噻吩(BDT)基團的二維供體-受體(D-A)共聚物,這類聚合物具有顯著的供體性質(zhì)。是一類有潛能的高效本體異質(zhì)結(jié)(BHJ)有機太陽能電池供體材料,可通過側(cè)鏈基團的修飾對其性能進行優(yōu)化。本節(jié)在實驗分子P0(PBDTP-DTBT)的基礎之上,通過吸電子基團對其側(cè)鏈基團的取代設計了四種新聚合物P1-P4,主要研究了對BDT基團的影響。在這里,我們通過引入有效的吸電子部分,如:二嗪,均三嗪和四嗪對這個系統(tǒng)的電子性能的影響進行探討。我們的計算結(jié)果表明,相對于太陽能電池應用,設計的聚合物P1-P4顯示出比P0更好的光電子性能,例如:較低的HOMO能級,較窄的帶隙,較小的重組能,較強的和較寬的吸收光譜和更高的電荷遷移率。此外,我們發(fā)現(xiàn)取代基的吸電子能力的增加同樣有利于聚合物的電荷遷移率以及其吸收光譜的增強。第四節(jié)本節(jié)利用DFT和TD-DFT理論,在高性能小分子供體材料DRCN5T的基礎之上,對其結(jié)構(gòu)進行優(yōu)化調(diào)整。首先,本節(jié)考慮了末端基團的優(yōu)化,在分子兩端分別引入缺電子和富電子基團,探討該基團的引入對該小分子供體材料的影響,并從電子性質(zhì)、光學性質(zhì)、電荷傳輸性質(zhì)等多方面進行了對比研究。此外,DRCN5T為U型小分子材料,為了使其線性更佳,本節(jié)在不改變其結(jié)構(gòu)組成,只調(diào)整基團位置的情況之下調(diào)整其線性,并對線性和U型分子的電子性質(zhì)、光學性質(zhì)、電荷傳輸性質(zhì)等多方面進行了對比研究。基于這些研究,對結(jié)果進行總結(jié)發(fā)現(xiàn),末端富電子基團的引入,將結(jié)構(gòu)調(diào)整為線性都能在一定程度上優(yōu)化材料的性能。線性分子的性能提升明顯,相較于原材料,擁有更優(yōu)良的電子性質(zhì),更寬而強的吸收以及更好的電荷傳輸性質(zhì)等。研究結(jié)果表明,改變基團位置來優(yōu)化分子的結(jié)構(gòu)及性能,可考慮作為此類研究中一種有效的方法。第五節(jié)本節(jié)主要在理論水平下對PTPD3T有機太陽能電池供體材料進行了新的設計研究,綜合考慮了分子的對稱性以及末端基團對小分子供體材料的影響。研究在其側(cè)邊加入三個噻吩,使其成為軸對稱結(jié)構(gòu),又考慮在軸對稱結(jié)構(gòu)的基礎之上在兩端同時引入常用的缺電子單元,設計成新的供體材料。利用DFT和TD-DFT理論對這一系列材料的電子性質(zhì)、光學性質(zhì)以及電荷傳輸性質(zhì)進行計算模擬,從理論上對比了這三個供體材料的光伏性能。結(jié)果表明,調(diào)整對稱性,加入端基缺電子基團都能較好的調(diào)整供體的性能。最后,我們希望我們的工作將為有機太陽能電池的理論和實驗的進一步研究提供有益的指導。
[Abstract]:The donor material of organic solar cells the main purpose of this paper is to design a high performance, the density functional theory (Density Functional Theory, DFT) and time-dependent density functional theory (Time Dependent Density Functional Theory, TDDFT) in the Gauss 09 program to study the optical properties of a series of organic polymer and small molecular compounds from lots of theory. Based on the literature review, the design of a series of potential high performance photovoltaic materials, and in theory on the electronic properties, optical properties and photovoltaic properties were studied. Through the analysis and prediction theory, provide ideas and directions for the synthesis and development of organic solar cell donor material. The first section introduces the working principle of organic solar cell development, and the research status in recent years. At the same time from the solar cell donor is analyzed in the field Research on the further development of donor materials was prospected. The statement of the topic and the reason for this work focus and highlights. The second section introduces the calculation method used in this study in theory, density functional theory and time-dependent density functional theory, the basic principle and methods of a brief statement at the same time, also give a brief introduction of Marcus charge transfer related theory is applied in the study of electron transfer in the third section. Based on Benzo (BDT) thiophene two groups of two-dimensional donor acceptor (D-A) copolymer, this polymer has significant donor properties. Is a kind of efficient bulk heterojunction potential node (BHJ) donor material of organic solar cell, to optimize its performance by modifying the side chain groups. This section in experimental molecular P0 (PBDTP-DTBT) on the basis of the electron withdrawing groups on the side chain The group replaced the designed four new polymer P1-P4, mainly studies the influence on the BDT group. Here, we introduce the effective electron withdrawing part, such as: two discussed the influence on the electronic properties of three and four were in this system. The simulation results show that compared with the solar cell application of polymer P1-P4 design shows better performance than optoelectronic P0, such as: low HOMO energy levels, with a narrow band gap, small reorganization energy, strong and wide absorption spectrum and high charge mobility. In addition, we found that the increase of electron withdrawing substituents have the same ability the charge transfer rate for polymer and its enhanced absorption spectrum. Fourth of this section by using DFT and TD-DFT theory, based on the high performance small molecule donor materials of DRCN5T, to adjust and optimize the structure. First of all, this section considers the end group Group optimization, respectively introducing electron deficient and electron rich groups in molecular ends, to introduce the group effect on the small molecule donor material, and from the electronic properties, optical properties, makes a comparative study on charge transport properties and other aspects. In addition, DRCN5T U small molecular materials, in order to make the better linear in this section, does not change its structure, under the adjustment of the location of the adjustment of the linear group, and electronic properties of linear and U type molecular optical properties, makes a comparative study on charge transport properties and other aspects. Based on these studies, the results were concluded that introduction of electron rich groups at the end of the performance the structure adjustment is linear can optimize material to a certain extent. The performance of linear molecules increases significantly, compared to the raw material, has excellent electronic properties, wide and strong absorption and better charge transport properties Quality. The results show that the change of group position to optimize the structure and properties of molecules, such as research in an effective way. This section mainly consider fifth in the level of theory of PTPD3T organic solar cell donor materials for the design and research of the new, considering the influence of molecular symmetry and end groups the small molecule donor material. On its side to join three thiophene, make it become a symmetric structure, and on the basis of considering axisymmetric structures at both ends while introducing electron deficient unit commonly used, designed for new material. Using DFT and TD-DFT theory of electronic properties of a series of materials and the optical properties and charge transport properties were calculated theoretically, compared to the three of the photovoltaic properties of donor materials. The results show that the adjustment of symmetry, join terminal electron deficient groups can In the end, we hope that our work will provide useful guidance for further research on the theory and experiments of organic solar cells.

【學位授予單位】：西南大學
【學位級別】：碩士
【學位授予年份】：2017
【分類號】：TM914.4

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本文編號：1748908