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

40 Scopus citations


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
StatePublished - 14 Dec 2017

Bibliographical note

Funding Information:
We thank A. Soon for fruitful discussions. The work at ICL was supported by the EPSRC (Grant No. EP/K016288/1 and EP/ M009580/1) and the ERC (Grant No. 277757). A.W. is supported by a Royal Society University Research Fellowship. Via our membership of the U.K.’s HEC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202), this work used the ARCHER UK National Supercomputing Service (http://www.archer.ac.uk).

Publisher Copyright:
© 2017 American Chemical Society.


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