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Intermolecular Charge Transport: A Novel Design Paradigm

分子间电荷传输：一种新颖的设计范式

基本信息

批准号：
2282813
负责人：
金额：
--
依托单位：
Newcastle University
依托单位国家：
英国
项目类别：
Studentship
财政年份：
2019
资助国家：
英国
起止时间：
2019 至无数据
项目状态：
已结题

来源：
https://gtr.ukri.org/projects?ref=studentship-2282813
关键词：
Intermolecular Charge Transport Novel Design

项目摘要

Renewable energy is expected to play a major role in reaching our target to end the UK's contribution to global warming by the year 2050.1 Emerging thin-film technologies, such as perovskite solar cells (PSC), are widening the scope of photovoltaics (PVs) to applications beyond the effective capabilities of conventional silicon based PVs. These devices are able to operate under low light conditions and can be printed easily as cheap lightweight-flexible devices, making them suitable for integration within indoor and portable systems.2PSCs with high efficiencies of 25.2%, and 28% within silicon-based tandem cells, have been already demonstrated.3 They make use of abundant, low-cost starting materials and are less energy intensive to produce than conventional silicon solar cells.4 However, a key challenge remains the 'hole' transport material (HTM) which plays a major role in controlling the overall performance and cost of these devices.4 Light hitting the perovskite absorber causes excites its electrons to a higher energy level, leaving behind a positively charged 'hole'. The HTM then shuttles these holes away from the absorber and toward the electrode allowing a current to flow through the device. One problem is charge recombination, which limits efficiency. In addition, state-of-the-art HTMs, such as spiro-OMeTAD, are expensive and difficult to synthesise.4Novel HTMs, have been developed at a fraction of the cost of conventional materials, employing simple chemistry.4,5,6 Their synthesis can be carried out under ambient conditions,without the need for metal catalysis, and trivial isolation techniques furnish products in high yields and purities. By combining different core and side groups, HTM libraries can be created, tuning structures to optimise their performance. However, these novel materials still do not outperform state-of-the-art HTMs.This project aims to investigate intermolecular charge transport affected by the HTM. By combining theoretical and experimental approaches, we are looking to understand the improved charge transport properties of novel materials, synthesised using condensation chemistry, with disrupted conjugation in the backbone.4 Theoretical studies will be carried out to investigate the properties of known HTMs, including conductivity and charge carrier mobility. Based on our findings we aim to design and synthesise improved materials which will be tested, both as 'hole'-only devices and within PSCs.Computational studies of known HTMs will be conducted, studying the neutral and charged species as well as transitions from the ground state to the excited state. These results will be used to gain an insight into properties, such as charge carrier mobility, packing and solubility, that effect performance. Our findings will guide the design of novel HTMs with improved charge transport properties. Molecules will be synthesised that expand on our range of molecules, synthesised using condensation chemistry, initially with disrupted conjugation in the backbone.Performance-related optoelectronic and physical properties of the molecules, will be tested both in 'hole'-only devises and within PSCs. Molecular properties will be calculated from UV-visible absorption spectra and cyclic voltammetry experiments. The conductivity and charge-carrier mobilities of HTMs will be measured. Finally, thermal transitions, stability and profile of HTM films will be analysed. HTMs with the appropriate properties will be used to fabricate PSCs and the structure and PV characteristics of these devices will be studied. Using an iterative approach, our results will be used to optimise the design process and arrive at better performing HTMs.

可再生能源预计将在实现我们的目标中发挥重要作用，即到2050年结束英国对全球变暖的贡献。1新兴的薄膜技术，如钙钛矿太阳能电池（PSC），正在扩大光伏（PV）的范围，以超越传统硅基PV的有效能力。这些器件能够在弱光条件下工作，并且可以作为廉价的轻质柔性器件容易地印刷，使它们适合于在室内和便携式系统内集成。2 PSC具有25.2%的高效率，并且在硅基串联电池内具有28%的高效率，已经被证明。低成本的起始材料并且比传统的硅太阳能电池生产能耗更低。4然而，一个关键的挑战仍然是“空穴”传输材料（HTM）其在控制这些装置的整体性能和成本中起主要作用。4撞击钙钛矿吸收体的光将其电子激发到更高的能级，留下一个带正电的“洞”。然后，HTM使这些孔远离吸收体并朝向电极穿梭，从而允许电流流过装置。一个问题是电荷复合，这限制了效率。此外，最先进的HTM，如螺环-OMeCl 4，价格昂贵，难以合成。4新型HTM的开发成本仅为传统材料的一小部分，采用简单的化学方法。4，5，6它们的合成可以在环境条件下进行，不需要金属催化，并且简单的分离技术可以提供高产率和纯度的产品。通过结合不同的核心和侧基，可以创建HTM库，调整结构以优化其性能。然而，这些新材料仍然没有超过国家的最先进的HTMs。本项目的目的是研究分子间电荷传输的影响HTM。通过结合理论和实验方法，我们希望了解使用缩合化学合成的新型材料的改进的电荷传输特性，在主链中具有破坏的共轭。4将进行理论研究以调查已知HTM的特性，包括电导率和电荷载流子迁移率。基于我们的研究结果，我们的目标是设计和合成改进的材料，这些材料将被测试，无论是作为“空穴”-唯一的设备和在PSC中。将进行已知HTM的计算研究，研究中性和带电物种以及从基态到激发态的跃迁。这些结果将用于深入了解影响性能的特性，如电荷载流子迁移率、堆积和溶解度。我们的研究结果将指导设计具有改进的电荷传输性能的新型HTMs。我们将利用缩合化学合成分子，扩展我们的分子范围，最初在主链中破坏共轭。分子的性能相关光电和物理特性将在“空穴”装置和PSC中进行测试。分子性质将从紫外-可见吸收光谱和循环伏安实验计算。将测量HTM的电导率和电荷载流子迁移率。最后，对热膜的热转变、稳定性和剖面进行了分析。具有适当性能的HTM将用于制造PSC，并将研究这些器件的结构和PV特性。使用迭代方法，我们的结果将用于优化设计过程，并达到更好的性能HTM。