Abstract
Graphdiyne (GDY), when used as the surface modifier, significantly influences the optoelectronic properties of the perovskite solar cells. To explore such impact for novel high‐performance solar cells, herein, the interfacial interactions and electronic properties of the GDY/CH3NH3PbI3 heterostructures are investigated using density‐functional first‐principles calculations with empirical dispersion corrections. Three interfacial configurations formed by van der Waals interactions are created in nondestructive contact. The calculated charge density differences indicate that the built‐in electric field inside GDY/CH3NH3PbI3 could accelerate the transfer and separation of photoinduced electrons and holes. The enhanced absorption intensity in the visible region of the heterostructures demonstrates the enhancement mechanism of photocatalytic performance. As an effective encapsulation layer, GDY can improve the hole‐transport efficiency and, thus, the device performance.
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