Tuning electronic and magnetic properties of wurtzite ZnO nanosheets by surface hydrogenation.
Tuning electronic and magnetic properties of wurtzite ZnO nanosheets by surface hydrogenation.
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DOI：
10.1021/am100467j
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发表时间：
2010-08
影响因子：
9.5
通讯作者：
Qing Tang;Yafei Li;Zhen Zhou;Yongsheng Chen;Zhongfang Chen
中科院分区：
文献类型：
--
作者：
Qing Tang;Yafei Li;Zhen Zhou;Yongsheng Chen;Zhongfang Chen
通过密度泛函理论计算，我们系统地研究了完全氢化和部分氢化ZnO纳米片的结构、电子、磁性和相对稳定性。不像裸露的ZnO纳米片终止于极性{0001}表面，它们的氢化对应物保留了最初的纤锌矿结构。对于较薄的ZnO纳米片，完全氢化更有利，而对于较厚的ZnO纳米片，O位的半氢化更有利。在采用表面氢化和增加片厚的条件下，半导体—>半金属—>金属的转变伴随着非磁性—>磁性的转移。预测的多样化和可调谐的电子和磁性能赋予ZnO纳米片在电子学和自旋电子学方面的潜在应用。
Through density functional theory computations, we systematically investigated the structural, electronic, and magnetic properties as well as the relative stabilities of fully and partially hydrogenated ZnO nanosheets. Unlike bare ZnO nanosheets terminating with polar {0001} surfaces, their hydrogenated counterparts preserve the initial wurtzite configuration. Full hydrogenation is more favorable energetically for thinner ZnO nanosheets, whereas semihydrogenation at O sites is preferred for thicker ones. Moreover, semiconductor --> half-metal --> metal transition occurs with nonmagnetic --> magnetic transfer upon adopting surface hydrogenation and increasing sheet thickness. The predicted diverse and tunable electronic and magnetic properties endow ZnO nanosheets potential applications in electronics and spintronics.