In this section
@article{Chen:2015:10.1103/PhysRevB.92.155426,
author = {Chen, VH-Y and Mallia, G and Martinez-Casado, R and Harrison, NM},
doi = {10.1103/PhysRevB.92.155426},
journal = {Physical Review B},
title = {Surface morphology of CuFeS2: The stability of the polar (112)/((112)over-bar) surface pair},
url = {http://dx.doi.org/10.1103/PhysRevB.92.155426},
volume = {92},
year = {2015}
}
TY - JOUR
AB - 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.
AU - Chen,VH-Y
AU - Mallia,G
AU - Martinez-Casado,R
AU - Harrison,NM
DO - 10.1103/PhysRevB.92.155426
PY - 2015///
SN - 1550-235X
TI - Surface morphology of CuFeS2: The stability of the polar (112)/((112)over-bar) surface pair
T2 - Physical Review B
UR - http://dx.doi.org/10.1103/PhysRevB.92.155426
UR - http://hdl.handle.net/10044/1/27515
VL - 92
ER -
