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Study on the Property of Electron-Transport Layer in the Doped Formamidinium Lead Iodide Perovskite Based on DFT

Study on the Property of Electron-Transport Layer in the Doped Formamidinium Lead Iodide Perovskite Based on DFT

Xin-Feng Diao, Yan-Lin Tang, Quan Xie, De-Liang Chen, Shi-Xiong Li, Gao-Fu Liu

ACS Omega. 2019 Nov 11;4(22):20024-20035.

PMID: 31788637

Abstract:

The electron-transport layer in planar perovskite solar cells plays an important role in improving photoelectric conversion efficiency. At present, the main electronic transmission materials in perovskite solar cells include TiO2, ZnO, WO3, ZrO2, SnO2, ZnO2, etc. This work mainly studies the electron-transport characteristics of six different electron-transport layers in perovskite solar cells. Based on the density functional theory, the electron-transport model of a solar cell doped with formamidinium iodide lead compound perovskite under six different electron-transport materials was constructed, and their effective electron mass and the mobility of carriers were obtained by optimizing the structure and theoretical calculation. The results show that the mobility of electrons in TiO2 crystal is slightly higher than that of FA0.75Cs0.25Sn0.5Pb0.5I3 carriers. Because of their high matching degree, it can be reasonably explained that titanium dioxide has been widely used in perovskite solar cells and achieved higher photoelectric conversion efficiency. In addition, the mobility of carriers in WO3 and SnO2 crystals is also high, so they also have great advantages in carrier transport. Due to its abundant, nontoxic, and low-pollution content, TiO2 has become the most widely used electronic transmission layer material for solar cells. Furthermore, we have explored eight new semiconductor materials that have not yet been used in perovskite solar cells as the electron-transport layer. The calculation results show that Ta2O5 and Bi2O3 are promising materials for the electron-transport layer. This study provides a theoretical basis for seeking better electronic transmission materials for solar cells in the future.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP879643717	Formamidinium iodide		879643-71-7	Price

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