Structure and Charge Carrier Separation Promotion Effects of Antiphase Boundaries in Cesium Lead Bromide.

Abstract

Defects in lead halide perovskites (LHPs) may have a significant impact on charge carrier separation, but the roles of the defects are not fully understood. Here, using aberration-corrected scanning transmission electron microscopy (STEM), different types of antiphase boundaries (APBs) are discovered in CsPbBr3 platelets. APBs with a displacement vector of 1/4[111] are characterized by double layers of CsBr layers at the (110) or (001) planes, while APBs at the (112) planes are formed through edge sharing of PbBr6 ̵octahedra. Significant lattice distortions are determined at (001) and (110) APBs on the basis of quantitative analyses of STEM images. Density functional theory calculations demonstrate that all three types of APBs can induce band offsets at their valence bands and conduction bands. The APBs are intended to promote the separation of photogenerated charge carriers in LHPs. These findings provide a crystal engineering technique for enhancing the optoelectronic properties of LHPs by controlling defects.