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 journalArticle

3 Citations (Scopus)

Abstract

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
Volume121
Issue number49
DOIs
Publication statusPublished - 2017 Dec 14

Fingerprint

Epitaxial growth
Perovskite
halides
Metal halides
Plasma confinement
Electrons
Charge carriers
Crystal lattices
Density functional theory
lead sulfides
metal halides
Lead
perovskites
Geometry
charge carriers
electrons
platforms
alignment
density functional theory
requirements

All Science Journal Classification (ASJC) codes

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

Cite this

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Halide Perovskite Heteroepitaxy : Bond Formation and Carrier Confinement at the PbS-CsPbBr3 Interface. / Jung, Young Kwang; Butler, Keith T.; Walsh, Aron.

In: Journal of Physical Chemistry C, Vol. 121, No. 49, 14.12.2017, p. 27351-27356.

Research output: Contribution to journalArticle

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