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 language | English |
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Pages (from-to) | 27351-27356 |
Number of pages | 6 |
Journal | Journal of Physical Chemistry C |
Volume | 121 |
Issue number | 49 |
DOIs | |
State | Published - 14 Dec 2017 |
Bibliographical note
Publisher Copyright:© 2017 American Chemical Society.