Kumar Aditya, Ojha Saurav Kumar, Vyas Nidhi, Ojha Animesh K
Department of Physics, Chhatrasal Govt. PG college, Panna 488001, India.
Department of Physics, Motilal Nehru National Institute of Technology Allahabad, Prayagraj 211004, India.
ACS Omega. 2021 Mar 1;6(10):7086-7093. doi: 10.1021/acsomega.1c00062. eCollection 2021 Mar 16.
In this article, electron transporting layer (ETL) materials are designed to enhance the performance and stability of methyl ammonium lead iodide (MAPbI) perovskite solar cells (PSCs). The optical and electronic properties of the designed ETLs are investigated using density functional theory. The designed ETLs show better charge mobility compared to nickel phthalocyanines (NiPcs). The NiPc, a hole transporting layer material, shows ETL-like behavior for PSCs with the substitution of different electron withdrawing groups (X = F, Cl, Br, and I). The stability and electron injection behavior of the designed ETLs are improved. The BrNiPc shows the highest charge mobility. Further, the stability of the designed ETLs is relatively better compared to NiPc. Due to the hydrophobic nature, the designed ETLs act as a passivation layer for perovskites and prevent the absorber materials from degradation in the presence of moisture and provide extra stability to the PSCs. The effect of designed ETLs on the performance of MAPbI solar cells is also investigated. The PSCs designed with BrNiPc as an ETL shows a relatively better (23.23%) power conversion efficiency (PCE) compared to a TiO-based device (21.55%).
在本文中，设计电子传输层（ETL）材料以提高甲基铵碘化铅（MAPbI）钙钛矿太阳能电池（PSC）的性能和稳定性。使用密度泛函理论研究了所设计ETL的光学和电子性质。与镍酞菁（NiPc）相比，所设计的ETL显示出更好的电荷迁移率。空穴传输层材料NiPc在不同吸电子基团（X = F、Cl、Br和I）取代的PSC中表现出类似ETL的行为。所设计ETL的稳定性和电子注入行为得到改善。BrNiPc显示出最高的电荷迁移率。此外，与NiPc相比，所设计ETL的稳定性相对更好。由于其疏水性，所设计的ETL充当钙钛矿的钝化层，防止吸收材料在有水分的情况下降解，并为PSC提供额外的稳定性。还研究了所设计ETL对MAPbI太阳能电池性能的影响。与基于TiO的器件（21.55%）相比，以BrNiPc作为ETL设计的PSC显示出相对更好的（23.23%）功率转换效率（PCE）。
