Surface morphology of CuFeS2: The stability of the polar (112)/(112¯) surface pair
EntityUAM. Departamento de Física Teórica de la Materia Condensada
PublisherAmerican Physical Society
10.1103/PhysRevB.92.155426Physical Review B - Condensed Matter and Materials Physics 92.15 (2015): 155426
ISSN1098-0121 (print); 1550-235X (online)
Funded byThis work was supported by the Rio Tinto Centre for Advanced Mineral Recovery at Imperial College London. This work made use of the high-performance computing facilities of Imperial College London and, via our membership to the United Kingdom’s HPC Materials Chemistry Consortium, which is funded by the EPSRC (Grant No. EP/L000202), of the ARCHER UK National Supercomputing Service
SubjectsCuFeS2; Surface morphology; Polar (112)/(112); Física
Rights©2015 American Physical Society
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
Google Scholar:Chen, Vincent H Y - Mallia, Giuseppe - Martínez-Casado, Ruth - Harrison, Nicholas M.
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