Materials Science and Technology Division and Center for Radiation Detection Materials and Systems, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA.
Phys Rev Lett. 2011 Mar 18;106(11):115502. doi: 10.1103/PhysRevLett.106.115502. Epub 2011 Mar 16.
First-principles calculations are performed to study energetics and kinetics of hydrogen in ZnO, in particular, the H(-) anion and the H(2) molecule on the interstitial site and in the oxygen vacancy. We show that the H(2) molecule kinetically trapped in the oxygen vacancy, rather than interstitial H(2), can explain a variety of experimental observations on "hidden" hydrogen in ZnO. The accumulation of shallow donors, especially the substitutional H, near the ZnO surface is important to the formation of hidden hydrogen in the ZnO bulk and can also lead to persistent photoconductivity.
采用第一性原理计算研究了氢在 ZnO 中的能量学和动力学性质，特别是间隙位和氧空位中 H(-)阴离子和 H(2)分子。我们表明，在氧空位中动力学捕获的 H(2)分子而不是间隙 H(2)可以解释 ZnO 中“隐藏”氢的各种实验观察。在 ZnO 体相中形成“隐藏”氢的重要因素是在 ZnO 表面附近浅施主的积累，特别是替位 H，这也可以导致持续光导。
