Controlling oxide surface dipole and reactivity with intrinsic nonstoichiometric epitaxial reconstructions
- Controlling oxide surface dipole and reactivity with intrinsic nonstoichiometric epitaxial reconstructions
- 김승철; Ofer Sinai; 이찬우; Andrew M. Rappe
- reconstructed surface; work function; band edges; surface dipole; first-principles calculations
- Issue Date
- Physical review B, Condensed matter and materials physics
- VOL 92, 235431
- 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.
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