A computational study of electrical contacts to all-inorganic perovskite CsPbBr3

Abstract

Abstract All-inorganic halide perovskites are promising candidates for optoelectronic devices due to their excellent physicochemical properties and better thermal stability than their hybrid counterparts. The electrical contact to perovskite plays a crucial role in determining the device’s performance. This paper investigated the contacts of two types of CsPbBr3 surface to a series of metals (Pd, In, Pb, Zr, Ti, Zn, graphene, and Ti3C2) through first-principles calculations. On the PbBr2-terminated surface, all the studied metals form Schottky contacts with minimum barriers ranging from 0.63 to 0.97 eV. On the CsBr-terminated surface, Ti and Ti3C2 forms n-type Ohmic contacts while others form Schottky contacts with minimum barriers ranging from 0.25 to 0.97 eV. Ti3C2, considering the small Schottky barrier, large tunneling barrier, and high electronic localization function, is found to be proper ohmic metal contacts with the CsBr-terminated surface. In addition, a −16.4% to 15.1% change in the size of the CsPbBr3 band gap is found because of the interfacial interaction. The Fermi pinning factor of the CsPbBr3-metal contact is estimated via a modified method considering the gap change, and that of the PbBr2-terminated one is slightly larger than that of the CsBr-terminated one, indicating a more flexible Schottky barrier in the former through changing the metal work function. This work presents a comprehensive understanding of metal contacts to all-inorganic perovskite CsPbBr3 and offers theoretical guidance for preparing high-performance inorganic perovskite photoelectric devices.