Electronic and optical absorption properties of organic-inorganic perovskites as influenced by different long-chain diamine molecules: first-principles calculations.

Organic-inorganic perovskites have demonstrated significant promise as photovoltaic materials due to their excellent photoelectric properties. However, monoamino three-dimensional (3D) perovskites, such as CHNHPbI (MAPbI) and NHCHNHPbI (FAPbI) exhibit low thermal and chemical stability, leading to low device durability. As such, we sought to address this problem by evaluating the performance of five diamino-3D perovskites with different molecule chain lengths, including NH(CH)NHPbI (EDAPbI), NH(CH)NHPbI (DPAPbI), NH(CH)NHPbI (BDAPbI), NH(CH)NHPbI (PDAPbI), and NH(CH)NHPbI (HDAPbI), as well as one monoamino-2D perovskite, (CH(CH)NH)PbI (BAPbI) using first-principles calculations.