pbsxse1–x量子点的制备及其器件性能模拟-preparation and device performance simulation of pbs xse1 - x quantum dots.docxVIP

摘要近年来，胶体量子点因其可调的带隙宽度、优异的光电特性以及简单的制备工艺 等诸多优势，吸引了研究者们的越来越多的关注。其中合金量子点除了能够根据尺寸 大小实现可控性，还能够通过调节量子点组分比例来调节带隙宽度。PbSxSe1–x 合金量 子点能够将 PbS 量子点电池和 PbSe 量子点电池两者优势结合起来，达到高开路电压 和短路电流，使其性能更加优异，能够广泛应用于光伏器件和生物医疗等领域。基于目前的研究现状，本文首先概述了量子点的概念特性，合成方法以及其应用 领域。在文中利用热注入法合成了 PbSxSe1–x 合金量子点，通过一系列相关测试方法对 量子点进行性能表征，观察量子的尺寸分布及形貌特征，并讨论量子点的制备条件如 生长时间、生长温度等对量子点性能的影响。在实验合成 PbSxSe1–x 合金量子点之后，采用第一性原理计算方法，对量子点构建 器件模型并进行模拟分析，讨论影响器件输运性质的因素。最后，利用 SCAPS 软件来 模拟计算 PbSxSe1–x 薄膜太阳能电池，通过改变电池材料的不同参数设置以及条件来观 察电池性能都变化情况。通过一系列的模拟分析，可以定性的了解量子点器件的原理， 为量子点器件的实际应用奠定理论基础。关键词：PbSxSe1–x 合金量子点；热注入法；第一性原理研究；电子输运特性；光 伏行为AbstractIn recent years, colloidal quantum dot has attracted more and more attention, owing to its adjustable band gap, excellent photoelectric properties and simple preparation process. As a class of new quantum dot materials, because of the observation of the multiple exciton generation, IV–VI group compound colloidal quantum dots has become the research hotspot in the field. PbSxSe1–x alloy quantum dot, which is developed on the basis of PbS and PbSe quantum dot, would be able to combine the advantage of high open circuit voltage and large short circuit current, to make it more excellent performance, so they can be widely applied in solar cells, NIR photodetectors, biomedical imaging and fiber communications.Based on the current research situation, the concept and low-dimension physical properties of quantum dot are presented firstly, and the preparation process and application of quantum dots are introduce. Then hot-injection process is chosen to synthesize PbSxSe1–x alloy quantum dot with good size distribution, and the microstructures and physical properties are analyzed through TEM, XRD, UV spectra and photoluminescence.The geometric and transport properties of PbSxSe1–x quantum dot device are investigated using the first-principles calculation. SCAPS software is mployed to simulate and calculate the output performance of the PbSxSe1–x quantum dot thin-film solar cells.Through a series of simulation