Controlling oxide surface dipole and reactivity with intrinsic nonstoichiometric epitaxial reconstructions

Title
Controlling oxide surface dipole and reactivity with intrinsic nonstoichiometric epitaxial reconstructions
Authors
김승철Ofer Sinai이찬우Andrew M. Rappe
Keywords
reconstructed surface; work function; band edges; surface dipole; first-principles calculations
Issue Date
2015-12
Publisher
Physical review B, Condensed matter and materials physics
Citation
VOL 92, 235431
Abstract
The composition and reconstruction of oxide surfaces can be deterministically controlled via ambient conditions. We demonstrate that such intrinsic alterations can have a crucial effect on the surface dipole and reactivity, even for surfaces with the same crystallographic plane. The surface dipole potential drops of BaTiO3, SrTiO3, LaFeO3, and TiO2 surfaces with various reconstructions and compositions are shown to vary by as much as 5 V, leading to significant variation of the band edge positions at these surfaces. These variations are shown to correlate with the calculated oxygen binding energy, demonstrating how oxide surface reactivity can be substantially manipulated using environmental changes.
URI
http://pubs.kist.re.kr/handle/201004/58428
ISSN
10980121
Appears in Collections:
KIST Publication > Article
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