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The Stability of Polar Oxide Surfaces

Wander, A; Schedin, F; Steadman, P; Norris, A; McGrath, R; Turner, TS; Thornton, G; (2001) The Stability of Polar Oxide Surfaces. Physical Review Letters , 86 (17) 3811 - 3814. 10.1103/PhysRevLett.86.3811. Green open access

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Abstract

The structures of the polar surfaces of ZnO are studied using ab initio calculations and surface x-ray diffraction. The experimental and theoretical relaxations are in good agreement. The polar surfaces are shown to be very stable; the cleavage energy for the (0001)-Zn and (0001̅ )-O surfaces is 4.0J/m2 comparable to 2.32J/m2 for the most stable nonpolar (1010) surface. The surfaces are stabilized by an electronic mechanism involving the transfer of 0.17 electrons between them. This leads to 2D metallic surface states, which has implications for the use of the material in gas sensing and catalytic applications.

Type: Article
Title: The Stability of Polar Oxide Surfaces
Open access status: An open access version is available from UCL Discovery
DOI: 10.1103/PhysRevLett.86.3811
Publisher version: http://dx.doi.org/10.1103/PhysRevLett.86.3811
Language: English
Additional information: © 2001 The American Physical Society
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/9437
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