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Interfacial band offset engineering with barium-doping towards enhanced performance of all inorganic CsPbI2Br perovskite solar cells
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2023-08-23 , DOI: 10.1039/d3cp02935b
Sachin R. Rondiya 1, 2 , Sawanta S. Mali 3 , Anurag Roy 4 , Gajendra Kumar Inwati 5 , Ganesh K. Rahane 2 , Yogesh A. Jadhav 6 , Sunil Suresh 7 , Tushar Debnath 8 , Chang Kook Hong 3 , Nelson Y. Dzade 1, 9
Affiliation  

This study investigates the incorporation of Ba2+ at a low concentration into CsPbI2Br, resulting in the formation of mixed CsPb1−xBaxI2Br perovskite films. Photovoltaic devices utilizing these Ba-doped CsPbI2Br (Ba–CsPbI2Br) perovskite films achieved a higher stabilized power conversion efficiency of 14.07% compared to 11.60% for pure CsPbI2Br films. First-principles density functional theory calculations indicate that the improved device performance can be attributed to the efficient transport of conduction electrons across the interface between Ba–CsPbI2Br and the TiO2 electron transporting layer (ETL). The Ba–CsPbI2Br/TiO2 interface exhibits a type-II staggered band alignment with a smaller conduction band offset (CBO) of 0.25 eV, in contrast to the CsPbI2Br/TiO2 interface with a CBO of 0.48 eV. The reduced CBO at the Ba–CsPbI2Br/TiO2 interface diminishes the barrier for conduction electrons to transfer from the Ba–CsPbI2Br layer to the TiO2 layer, facilitating efficient charge transport.

中文翻译:

通过钡掺杂进行界面带偏移工程,以增强所有无机 CsPbI2Br 钙钛矿太阳能电池的性能

本研究研究了将低浓度的Ba 2+掺入CsPbI 2 Br 中,从而形成混合CsPb 1− x Ba x I 2 Br 钙钛矿薄膜。利用这些 Ba 掺杂 CsPbI 2 Br (Ba–CsPbI 2 Br) 钙钛矿薄膜的光伏器件实现了 14.07% 的更高稳定功率转换效率,而纯 CsPbI 2 Br 薄膜的稳定功率转换效率为 11.60%。第一性原理密度泛函理论计算表明,器件性能的提高可归因于传导电子在Ba–CsPbI 2 Br和TiO 2电子传输层(ETL)之间的界面上的有效传输。Ba–CsPbI 2 Br/TiO 2界面表现出II型交错能带排列,导带偏移(CBO)较小,为0.25 eV,而CsPbI 2 Br/TiO 2界面的CBO为0.48 eV。Ba–CsPbI 2 Br/TiO 2界面处的CBO减少减少了传导电子从Ba–CsPbI 2 Br层转移到TiO 2层的势垒,从而促进有效的电荷传输。
更新日期:2023-08-23
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