Halide Perovskite Heteroepitaxy: Bond Formation and Carrier Confinement at the PbS-CsPbBr3 Interface

Young Kwang Jung, Keith T. Butler, Aron Walsh

Research output: Contribution to journalArticlepeer-review

24 Citations (Scopus)


Control of the stability, transport, and confinement of charge carriers (electrons and holes) at interfaces is a key requirement to realize robust halide perovskite devices. The PbS-CsPbBr3 interface is atomically matched with low lattice strain, opening the potential for epitaxial growth. We assess the atomic nature of the interface using first-principles density functional theory calculations to identify (1) the thermodynamically stable (100) surface termination of the halide perovskite; (2) the most favorable (100)|(100) contact geometry; (3) the strong interfacial chemical bonding between PbS and CsPbBr3; (4) the type I (straddling) band alignment that enables electron and hole confinement in the lead sulfide layer. The combination of metal halide perovskites and IV-VI semiconductors represents an important platform for probing interfacial chemical processes and realizing new functionality.

Original languageEnglish
Pages (from-to)27351-27356
Number of pages6
JournalJournal of Physical Chemistry C
Issue number49
Early online date14 Dec 2017
Publication statusE-pub ahead of print - 14 Dec 2017

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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