Two-dimensional Ruddlesden-Popper halide perovskite solar absorbers with short-chain interlayer spacers

钙钛矿(结构) 卤化物 材料科学 甲脒 能量转换效率 结合能 八面体 吸收(声学) 结晶学 激子 带隙 凝聚态物理 无机化学 光电子学 化学 物理 晶体结构 原子物理学 复合材料
作者
Jingkai Quan,Shidong Yu,Bangyu Xing,Xin He,Lijun Zhang
出处
期刊:Physical Review Materials [American Physical Society]
卷期号:6 (6) 被引量:8
标识
DOI:10.1103/physrevmaterials.6.065405
摘要

Two-dimensional Ruddlesden-Popper (2DRP) halide perovskites have emerged as promising solar absorbers due to their much-enhanced stability compared with their three-dimensional counterparts, but the light conversion efficiency is limited by their intrinsic optoelectronic properties such as increased exciton binding energy and poor cross-layer carrier transport properties. We herein demonstrate, through first-principles calculations, that the efficiency of 2DRP halide perovskites can be enhanced by adopting the short-chain interlayer spacers among perovskite layers. We adopted short-chain alkylmethylammonium (MA) and formamidinium (FA) organic cations to exchange the regular long-chain butylammonium (BA) and phenethylammonium (PEA) cations in 2DRP halide perovskites with the formula ${A}_{2}B{\mathrm{Pb}}_{2}{\mathrm{I}}_{7}$ ($A=\mathrm{BA}$, PEA, MA, and FA; $B=\mathrm{MA}$ and FA). We find that varying the interlayer spacers results in changed distortion of ${\mathrm{PbI}}_{6}$ octahedra of the perovskite framework, which in turn influences the stability and electronic structure of 2DRP perovskites. Compared with the long-chain BA/PEA intercalated 2DRP perovskites, the short-chain MA/FA intercalated ones have slightly reduced thermodynamic stability, but their calculated bandgaps are closer to the ideal value for solar cells (1.3--1.6 eV), accompanied with comparable carrier effective masses and optical absorption. More importantly, they demonstrate lower exciton binding energies and two orders of magnitude increased out-of-plane carrier tunneling probability. These factors are expected to further enhance the power conversion efficiency of 2DRP-based solar cells.
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