Surface morphology of CuFeS2: The stability of the polar (112)/((112)over-bar) surface pair
File(s)
Accepted version
Author(s)
Chen, VH-Y
Mallia, G
Martinez-Casado, R
Harrison, NM
Type
Journal Article
Abstract
The reconstruction and energetics for a range of chalcopyrite (CuFeS2) surfaces have been investigated using hybrid-exchange density functional theory. The stable nonpolar surfaces in increasing order of surface energy are (110), (102), and (114). In addition, the polar (112)/(112¯¯¯¯¯) surface pair was found to be remarkably stable with a surface formation energy that is only slightly higher than that of the (110) surface. The stability of (112)/(112¯¯¯¯¯) can be attributed to a combination of geometric and electronic mechanisms that result in the suppression of the electrostatic dipole perpendicular to the surface. Defect formation is a third mechanism that can further stabilize the (112)/(112¯¯¯¯¯) surface pair to an extent that it is thermodynamically preferred over the (110) surface. The stability of (112)/(112¯¯¯¯¯) means that regardless of the growth conditions, (112) and (112¯¯¯¯¯) facets are expected to have a significant presence in the surface morphology of CuFeS2.
Date Issued
2015-10-21
Date Acceptance
2015-09-15
Citation
Physical Review B, 2015, 92 (15)
ISSN
1550-235X
Publisher
American Physical Society
Journal / Book Title
Physical Review B
Volume
92
Issue
15
Copyright Statement
© 2015 The American Physical Society
Subjects
Science & Technology
Physical Sciences
Physics, Condensed Matter
Physics
CHALCOPYRITE SURFACES
CRYSTAL-SURFACES
RECONSTRUCTION
ADSORPTION
DENSITY
GROWTH
DFT
Publication Status
Published
Article Number
155426