Multiphosphorylated molecules for buried interface regulation of inverted perovskite solar cells in a two-step process

Energy and Environmental Sciences. 2026. Vol. 19. No. 6. P. 2069–2083.

Luo S., Bi Z., Xiong L., Zheng T., Wei X., Nie Y., Taye B. Z., Zhou J., Tauqeer H. A., Gutsev L., Vasenko A., Gutsev G., Prezhdo O., Yu H., Xu X.

The insufficient coverage of self-assembled monolayer (SAM) and inadequate control of the buried interface of perovskite still limited the performance of perovskite solar cells (PSCs). Herein, we report a reinforcing SAM and managing perovskite buried interface strategy using ethylenediamine tetramethylenephosphonic acid (EAPA) to address these challenges. Firstly, the EAPA solution washes away the unbound or weakly bound Me-4PACz molecules from NiOx and fills the SAM gaps to achieve a high-coverage and uniformly distributed SAM layer. Force- field molecular dynamics simulations further confirm superior coverage on corrugated NiOx surface. Secondly, EAPA delays the chemical reaction of the two-step process by interacting with perovskite components, promoting the conversion of lead iodide (PbI₂) into perovskite and flatting grain boundaries at the buried interface. This process homogenizes and relieves interfacial stress while passivating defects, thereby significantly suppressing non-radiative recombination. Consequently, we obtain the PSCs with a power conversion efficiency of 26.27% and a high open-circuit
photovoltage of 1.209 V by using a two-step method. And the inverted PSCs show
excellent operational stability, retaining 90% of the initial efficiency after 800 h of
continuous light soaking under MPPT at 65°C. This work provides a promising strategy
for simultaneously improving the stability and efficiency of inverted PSCs.

Keywords: молекулярная динамика, molecular dynamics, perovskite solar cells, перовскитные солнечные элементы, self-assembled monolayer, buried interface, самоорганизующийся монослой, скрытая граница раздела

Publication based on the results of: Разработка высокоэффективных и стабильных перовскитных солнечных элементов (2027)