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Although generally ascribed to the presence of defects, an ultimate assignment of the different contributions to the emission spectrum in terms of surface states and deep levels in ZnO nanostructures is still lacking. In this work we unambiguously give first evidence that zinc vacancies at the (1010) nonpolar surfaces are responsible for the green(More)
We present a microscopic model of the interface between liquid water and a hydrophilic, solid surface, as obtained from ab initio molecular dynamics simulations. In particular, we focused on the (100) surface of cubic SiC, a leading semiconductor candidate for biocompatible devices. Our results show that in the liquid in contact with the clean substrate,(More)
We report on first principle investigations about the electrical character of Li-X codoped ZnO transparent conductive oxides (TCOs). We studied a set of possible X codopants including either unintentional dopants typically present in the system (e.g., H, O) or monovalent acceptor groups, based on nitrogen and halogens (F, Cl, I). The interplay between(More)
The synthesis of ZnO porous nanobelts with high surface-to-volume ratio is envisaged to enhance the zinc oxide sensing and photocatalytic properties. Yet, controlled stoichiometry, doping and compensation of as-grown n-type behavior remain open problems for this compound. Here, we demonstrate the effect of residual sulfur atoms on the optical properties of(More)
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