第一性原理在钙钛矿中的应用研究进展

Research Progress in the Application of First-principles in Perovskite

近年来钙钛矿材料成为太阳能电池领域的新星,其具有光电转化效率优异、光吸收能力强、量子效率高、载流子迁移率高以及发射波长可进行调节等优点,非常适合作为激光增益介质,可用于钙钛矿发光二极管、光电探测器、燃料电池等。近年来,第一性原理应用于钙钛矿的研究取得了许多成果。然而,钙钛矿材料也有缺陷,比如用于构建钙钛矿的元素大多为铅、砷、镓、碲、镉等有害金属元素。虽然目前已经有人试图用锡代替铅作为太阳能电池,但是效率仅为6%。如何用无害的元素构建钙钛矿,并提高其效率,是一个重大难题,因此研究者们通过掺杂、空位处理等方式对各类型的钙钛矿进行改良,以增加效率、提高品质等。研究人员还发现无空穴传输材料钙钛矿太阳能电池结构简单,制备步骤更加简化,性价比更高,是新型钙钛矿太阳能电池研究的重要方向。本文综述了近年来第一性原理在各类型钙钛矿材料研究方面的应用,主要包括各类型钙钛矿的结构与性质的计算研究,分析和总结了较前沿的研究方法和研究成果,详细介绍了各研究者对不同类型的钙钛矿进行的掺杂处理(可改良其性能),分析了改良过程,讨论了取得的新型成果并总结了研究特点,以期为今后的钙钛矿分析提供多种思路。

In recent years,perovskite materials have become a new star in the solar cells field,due to its excellent photoelectric conversion efficiency,high absorption capacity,high quantum efficiency,high carrier mobility and adjustable emission wavelength.They are very suitable as a laser gain medium for light-emitting diodes,photodetector,fuel cells,etc.Recently,many achievements have been made in the research of the first-principles applied to perovskite.However,perovskite materials also have drawbacks.For example,most of the perovskites contain harmful metals such as lead,arsenic,gallium,tellurium,cadmium and others.Although it has been tried to replace lead with tin,but the efficiency is only 6%.It is a major problem that how to build perovskites from harmless elements and improve their efficiency.Therefore,researchers have improved various types of perovskites by doping,vacancy processing methods and so on to increase the efficiency and improve quality.It has been found that perovskite solar cells without hole-transporting materials have a simpler structure,more simplified preparation process,higher cost-efficiency,and are an important research direction for new perovskite solar cells.In this paper,the application of first-principles in the research of various types of perovskite materials in recent years is reviewed,mainly including the computational studies on the structures and properties of perovskites.The cutting-edge research methods and research results are analyzed and summarized,and the doping treatment of different types of doped perovskite by various researchers is introduced in detail,which can improve their properties.The improvement process is analyzed,and the new achievements are discussed.The characteristics of the study are summarized to provide various ideas for the research and analysis of perovskite in the future.