本文選題：鈣鈦礦太陽(yáng)電池　切入點(diǎn)：DFT　出處：《華北電力大學(xué)(北京)》2017年碩士論文　論文類型：學(xué)位論文

【摘要】：近年來,鈣鈦礦太陽(yáng)電池因其制作工藝簡(jiǎn)單、成本低、光電轉(zhuǎn)化效率高等優(yōu)點(diǎn)而引起了國(guó)內(nèi)外研究者的廣泛關(guān)注。目前鈣鈦礦太陽(yáng)電池的最高光電轉(zhuǎn)化效率已達(dá)到22.1%,其進(jìn)一步發(fā)展有望解決太陽(yáng)電池成本和效率的發(fā)展瓶頸。然而鈣鈦礦太陽(yáng)電池的長(zhǎng)期穩(wěn)定性和因含有重金屬元素鉛而對(duì)生態(tài)環(huán)境可持續(xù)發(fā)展不利等問題,嚴(yán)重制約其產(chǎn)業(yè)化發(fā)展。因此,鈣鈦礦材料的穩(wěn)定性和鉛取代問題成為該類電池研究領(lǐng)域的重點(diǎn)。由于目前對(duì)鈣鈦礦型材料的結(jié)構(gòu)與其穩(wěn)定性和光電性能關(guān)系研究相對(duì)缺乏,因此限制了新型材料的合理設(shè)計(jì)和選擇。為深入揭示該類材料的元素組成、幾何結(jié)構(gòu)、電子結(jié)構(gòu)對(duì)其光電性能和穩(wěn)定性的影響規(guī)律,本文首先通過對(duì)ABX_3型鈣鈦礦材料的A位、B位、X位各基團(tuán)/原子的有序替換,探討各個(gè)位置基團(tuán)對(duì)材料電子結(jié)構(gòu)和穩(wěn)定性的影響規(guī)律;其次,通過對(duì)一種新型類鈣鈦材料MA3Bi2I9(MBI)的結(jié)構(gòu)穩(wěn)定性和電子結(jié)構(gòu)的理論計(jì)算,分析其對(duì)鉛取代的可行性;最后,系統(tǒng)分析了鈣鈦礦材料在潮濕環(huán)境中的穩(wěn)定性機(jī)理。本論文的第一部分首先對(duì)本工作的背景和研究現(xiàn)狀進(jìn)行了系統(tǒng)總結(jié)。第二部分則主要對(duì)第一性原理計(jì)算方法本身以及計(jì)算軟件和參數(shù)進(jìn)行了系統(tǒng)介紹。第三到第五部分為論文主體。其中,第三部分基于密度泛函理論,以CH_3NH_3PbI_3結(jié)構(gòu)為基礎(chǔ),通過CASTEP軟件建立ABX_3結(jié)構(gòu)模型并進(jìn)行優(yōu)化;用第一性原理的計(jì)算方法,計(jì)算各體系的結(jié)構(gòu)和電子性能等;對(duì)各體系的能帶結(jié)構(gòu)、態(tài)密度、內(nèi)聚能等的差異進(jìn)行詳細(xì)分析。對(duì)X位上Cl、Br、I、擬鹵素進(jìn)行摻雜計(jì)算,替換不同小分子基團(tuán)A和B位金屬陽(yáng)離子,分別研究A、B、X位結(jié)構(gòu)和元素的改變對(duì)ABX_3型鈣鈦礦材料結(jié)構(gòu)和電子性能的影響;第四部分主要通過CASTEP軟件建立MBX模型并進(jìn)行優(yōu)化,分析二維層狀類鈣鈦礦材料是否可作為鈣鈦礦太陽(yáng)電池的吸光材料,并分析鹵素的改變對(duì)MBX類鈣鈦礦材料的結(jié)構(gòu)和電子性能的影響。第五部分通過VASP軟件研究MAPbI_3、FAPbI_3和MAPbI_3-CHONH_3PbI_3材料對(duì)水分子的吸附性能,分析其在濕氣環(huán)境中穩(wěn)定性。通過計(jì)算來分析哪種材料更適合作為鈣鈦礦太陽(yáng)電池的吸光層。第六部分為總結(jié)與展望。
[Abstract]:In recent years, perovskite solar cells have been made with simple process and low cost. At present, the highest photoconversion efficiency of perovskite solar cells has reached 22.1. its further development is expected to solve the cost and efficiency of solar cells. However, the long-term stability of perovskite solar cells and the adverse effects of lead containing heavy metals on the sustainable development of the ecological environment, Therefore, the stability and lead substitution of perovskite materials have become the focus in the research field of this kind of batteries. At present, the research on the relationship between the structure of perovskite materials and their stability and optoelectronic properties is relatively scarce. Therefore, the reasonable design and selection of new materials are limited. In order to reveal the influence of element composition, geometric structure and electronic structure on the optoelectronic properties and stability of this kind of materials, In this paper, we first discuss the influence of each group / atom on the electronic structure and stability of ABX_3 perovskite by the orderly substitution of the groups / atoms at the A and B position of perovskite. Based on the theoretical calculation of the structural stability and electronic structure of a new type of titanium-like material MA3Bi2I9 MBI, the feasibility of its substitution for lead is analyzed. The stability mechanism of perovskite materials in wet environment is systematically analyzed. The first part of this paper summarizes the background and research status of this work. The second part is mainly about the first principle calculation method. The third to 5th parts are the main body of the thesis. The third part is based on the density functional theory, based on the CH_3NH_3PbI_3 structure, establishes and optimizes the ABX_3 structure model by CASTEP software, calculates the structure and electronic properties of each system by first-principle calculation method, and the energy band structure of each system. The difference of density of states, cohesive energy and so on were analyzed in detail. The doping calculation was carried out to replace the metal cations at different small molecular groups A and B on the X site. The effects of the changes of the X site structure and elements on the structure and electronic properties of ABX_3 perovskite materials are studied respectively. Part 4th establishes the MBX model and optimizes it by means of CASTEP software. This paper analyzes whether two-dimensional layered perovskite-like materials can be used as absorbent materials for perovskite solar cells. The effects of the change of halogen on the structure and electronic properties of MBX perovskite materials were analyzed. Part 5th was used to study the adsorption properties of MAPbI_3-CHONH_3PbI_3 and MAPbI3FAPbI3 materials for water molecules by VASP software. The stability of perovskite solar cells in wet atmosphere is analyzed. The best material is calculated to be the absorbent layer of perovskite solar cells. Part 6th is a summary and prospect.
【學(xué)位授予單位】：華北電力大學(xué)(北京)
【學(xué)位級(jí)別】：碩士
【學(xué)位授予年份】：2017
【分類號(hào)】：TM914.4

【參考文獻(xiàn)】

相關(guān)期刊論文 前1條

1 郭旭東;牛廣達(dá);王立鐸;;高效率鈣鈦礦型太陽(yáng)能電池的化學(xué)穩(wěn)定性及其研究進(jìn)展[J];化學(xué)學(xué)報(bào);2015年03期

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本文編號(hào)：1642540