3 years ago

Molecular Engineering of the Lead Iodide Perovskite Surface: Case Study on Molecules with Pyridyl Groups

Molecular Engineering of the Lead Iodide Perovskite Surface: Case Study on Molecules with Pyridyl Groups
Jingfa Li, Lei Xu, Di Lu, Lei Zhang, Jing Su
We computationally investigate the molecular engineering approach of the lead iodide perovskite surface employing a pyridyl anchor-based molecular adsorbate as an example. The molecular adsorption approach on lead halide perovskite surfaces has been employed for passivation purposes in perovskite solar cells and was demonstrated to successfully enhance the solar cell performance in previous experimental studies. It is an open question whether the structures and properties of the lead halide perovskite can be further modified via the molecular engineering approach, and this study serves to probe the molecular engineering approach in the lead halide perovskite surface. First-principles calculations are employed to determine the nanoscopic structure of the lead halide perovskite surface with pyridyl anchor-based molecular adsorbates and prove that the pyridyl anchor-based molecule resides stably on the perovskite surface and modifies the perovskite surface structure. In addition, the calculations demonstrate that the electronic and optical properties of the lead halide perovskites can be controlled by the molecular engineering method. Noteworthily, we find that the molecular engineering approach is effective to modify the optical properties of the lead halide perovskite layer investigated in this study. Such molecular engineering approach on the perovskite surface could be potentially applicable to further enhance the performance of perovskite solar cells and perovskite-based optoelectronic devices.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b07577

DOI: 10.1021/acs.jpcc.7b07577

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