{"title":"Theoretical spectral function of CH3NH3PbI3 hybrid perovskite around the Fermi level","authors":"Min-I Lee , S. Ayaz Khan , J. Minar , A. Tejeda","doi":"10.1016/j.elspec.2023.147345","DOIUrl":null,"url":null,"abstract":"<div><p><span>Methylammonium lead iodide CH</span><sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub><span><span> (MAPI) is one of the hybrid organic–inorganic perovskites (HOIPs) widely considered for photovoltaic devices. Since </span>photoemission is possibly the best technique for the experimental determination of the bands, we have calculated photoemission spectra at the main photon energies available at conventional laboratories (He I - 21.2 eV, He II - 40.8 eV) by performing fully relativistic Spin-Polarized Relativistic Korringa–Kohn–Rostoker (SPRKKR) calculations. Similarly, we have studied how s- and p-polarization affect to the calculated spectra. These studies could help to reach a better understanding of photoemission measurements on MAPI.</span></p></div>","PeriodicalId":15726,"journal":{"name":"Journal of Electron Spectroscopy and Related Phenomena","volume":"266 ","pages":"Article 147345"},"PeriodicalIF":1.8000,"publicationDate":"2023-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Electron Spectroscopy and Related Phenomena","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0368204823000622","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"SPECTROSCOPY","Score":null,"Total":0}
引用次数: 0
Abstract
Methylammonium lead iodide CH3NH3PbI3 (MAPI) is one of the hybrid organic–inorganic perovskites (HOIPs) widely considered for photovoltaic devices. Since photoemission is possibly the best technique for the experimental determination of the bands, we have calculated photoemission spectra at the main photon energies available at conventional laboratories (He I - 21.2 eV, He II - 40.8 eV) by performing fully relativistic Spin-Polarized Relativistic Korringa–Kohn–Rostoker (SPRKKR) calculations. Similarly, we have studied how s- and p-polarization affect to the calculated spectra. These studies could help to reach a better understanding of photoemission measurements on MAPI.
甲基碘化铅铵CH3NH3PbI3 (MAPI)是一种广泛应用于光伏器件的有机-无机杂化钙钛矿。由于光发射可能是实验确定能带的最佳技术，我们通过执行完全相对论性自旋极化相对论性Korringa-Kohn-Rostoker (SPRKKR)计算，计算了传统实验室可用的主要光子能量(He I - 21.2 eV, He II - 40.8 eV)下的光发射光谱。同样，我们也研究了s极化和p极化对计算光谱的影响。这些研究有助于更好地理解MAPI的光发射测量。
期刊介绍：
The Journal of Electron Spectroscopy and Related Phenomena publishes experimental, theoretical and applied work in the field of electron spectroscopy and electronic structure, involving techniques which use high energy photons (>10 eV) or electrons as probes or detected particles in the investigation.
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