Energetic and electronic properties of hydrogen passivated ZnO nanowires
作者： Wei Fan , A.L. Rosa , Th. Frauenheim , R.Q. Zhang
DOI: 10.1016/J.SSC.2008.08.003
关键词: Band gap 、 Zinc 、 Inorganic chemistry 、 Hydrogen 、 Electronic structure 、 Materials science 、 Ion 、 Nanowire 、 Dangling bond 、 Passivation
摘要: We investigated the hydrogen passivation to zinc oxide (ZnO) nanowires. The relaxations of nanowires are different. found ions with dangling bonds more likely hybridize than oxygen ions. When all surface atoms passivated, relax towards neighboring and try each other. This behavior introduces new bands into gap which change electronic properties. On other hand, band is increased when passivate wire passivated by energetically most stable one.
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