{"title":"CH3NH3PbI3/ZnO 异质结的结构稳定性和电子特性理论研究","authors":"","doi":"10.1016/j.cplett.2024.141632","DOIUrl":null,"url":null,"abstract":"<div><p>The structural stability and electronic properties of CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub>/ZnO heterojunctions were investigated using first-principles method. Our results show that the interfacial termination of CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> influences the orientational order of C–N bonds and structural stability of heterojunction. For the first time, it was confirmed that the ionic polarization of CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> material in CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub>/ZnO induced by interfacial electrostatic interaction plays an important role in high efficient separation and transport of photo-generated carriers, which is a new physical mechanism. This study could provide an in-depth understanding of the properties of CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub>/ZnO, and improve the stability and performance of perovskite solar cells.</p></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":null,"pages":null},"PeriodicalIF":2.8000,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Theoretical study on structural stability and electronic properties of CH3NH3PbI3/ZnO heterojunction\",\"authors\":\"\",\"doi\":\"10.1016/j.cplett.2024.141632\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The structural stability and electronic properties of CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub>/ZnO heterojunctions were investigated using first-principles method. Our results show that the interfacial termination of CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> influences the orientational order of C–N bonds and structural stability of heterojunction. For the first time, it was confirmed that the ionic polarization of CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> material in CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub>/ZnO induced by interfacial electrostatic interaction plays an important role in high efficient separation and transport of photo-generated carriers, which is a new physical mechanism. This study could provide an in-depth understanding of the properties of CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub>/ZnO, and improve the stability and performance of perovskite solar cells.</p></div>\",\"PeriodicalId\":273,\"journal\":{\"name\":\"Chemical Physics Letters\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.8000,\"publicationDate\":\"2024-09-13\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemical Physics Letters\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0009261424005748\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics Letters","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0009261424005748","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Theoretical study on structural stability and electronic properties of CH3NH3PbI3/ZnO heterojunction
The structural stability and electronic properties of CH3NH3PbI3/ZnO heterojunctions were investigated using first-principles method. Our results show that the interfacial termination of CH3NH3PbI3 influences the orientational order of C–N bonds and structural stability of heterojunction. For the first time, it was confirmed that the ionic polarization of CH3NH3PbI3 material in CH3NH3PbI3/ZnO induced by interfacial electrostatic interaction plays an important role in high efficient separation and transport of photo-generated carriers, which is a new physical mechanism. This study could provide an in-depth understanding of the properties of CH3NH3PbI3/ZnO, and improve the stability and performance of perovskite solar cells.
期刊介绍：
Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review.
Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage.
Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.
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