Estudio DFT de la estabilidad de la superficie polar ZnO (000-1)-o debido a la presencia de metales de transición (Co, Mn) como dopantes

A JUAN

MECANICA COMPUTACIONAL

AMCA

Año: 2022 vol. 39 p. 1361 - 1368

This work presents a study, through the density functional theory (DFT), of the effect of Coand Mn as dopants -substitutional and interstitial- on the surface of polar ZnO. Formation energy, ofthese doped surfaces, was calculated and it is performed an analysis of the magnetic changes inducedby these dopant species. Moreover, the geometric changes were studied. From the formation energyvalues obtained, it is observed that the interstitial location in the first bilayer is more favorable forboth dopants. The highest magnetic moment values are obtained for substitutional Co and interstitialMn. Finally, both impurities produce a weakening of the surface zinc-oxygen bonds.