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 -