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Exploring Surface Effects in Co Doped ZnO Nanowires With Hybrid‐Density Functional Theory
Author(s) -
da Rosa Andreia L.,
Tacca Leticia L.,
Frauenheim Thomas
Publication year - 2018
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201800421
Subject(s) - passivation , nanowire , density functional theory , materials science , adsorption , doping , cobalt , hydrogen , relaxation (psychology) , nanostructure , chemical physics , nanotechnology , electronic structure , surface (topology) , chemistry , computational chemistry , optoelectronics , layer (electronics) , metallurgy , geometry , psychology , social psychology , organic chemistry , mathematics
In this work, density‐functional theory with hybrid functionals is employed to investigate the atomic and electronic structure of bare and hydrogenated Co doped ZnO nanowires. It is found that, in the absence of passivation on the nanowire surface, the cobalt atoms segregate to the surface. On the other hand, under hydrogen passivation, the incorporation of Co is more favorable at inner sites. This suggests that the incorporation of Co in nanostructures has a dependence on the environment and may be facilitated by adsorption of external atoms and relaxation of the wire surface.