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首页> 外文期刊>Modern Physics Letters, B. Condensed Matter Physics, Statistical Physics, Applied Physics >First-principles investigation of structural and electronic properties of the reconstructed ZnO (0001?) and (0001) (√3 × √3) - R30° surfaces
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First-principles investigation of structural and electronic properties of the reconstructed ZnO (0001?) and (0001) (√3 × √3) - R30° surfaces

机译：ZnO（0001？）和（0001）（√3×√3）-R30°表面的结构和电子性质的第一性原理研究

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摘要

The surface O or Zn vacancy of ZnO is extremely important, so in this paper we have studied the structural and electronic properties of the ZnO (0001?) (√3 × √3)-R30° O-polar surface with O vacancy and (0001) (√3 × √3)-R30° Zn-polar surface with Zn vacancy comparatively using the first-principles calculations. For the former case, the topmost oxygen atoms relax outward and the angle between ZnOZn bonds in the topmost double-layer decreases to 105.01° with respect to the unrelaxed surface. However, for the latter case, the topmost zinc atoms relax inward and the angle between OZnO bonds in the topmost double-layer increases to 117.61° with respect to the unrelaxed surface. Both the two reconstructed surfaces become semiconducting property in contrast to the metallic property of the unreconstructed surface. The calculated surface vacancy formation energy (E~v_f) indicates that the surface with O vacancy is slightly more easier to be formed compared to the surface with Zn vacancy. By employing the technique of ab initio atomistic thermodynamics, we calculated the surface Gibbs free energy to determine the lowest-energy structure, indicating that the surface with O vacancy is more stable than the surface with Zn vacancy under the oxygen poor condition.
机译：ZnO的表面O或Zn空位非常重要，因此本文研究了具有O空位且（0,3）的ZnO（0001？）（√3×√3）-R30°O极性表面的结构和电子性质。 （0001）（√3×√3）-R30°Zn空穴的Zn极性表面，使用第一性原理进行比较。对于前一种情况，最顶层的氧原子向外松弛，并且最顶层的双层中ZnOZn键之间的角度相对于未松弛的表面减小到105.01°。然而，对于后一种情况，最顶部的锌原子向内松弛，并且最顶部的双层中的OZnO键之间的角度相对于未松弛的表面增加到117.61°。与未重构表面的金属特性相反，两个重构表面都变为半导体特性。计算出的表面空位形成能（E_v_f）表明，与具有Zn空位的表面相比，具有O空位的表面更易于形成。通过采用从头算的原子热力学技术，我们计算了表面吉布斯自由能以确定最低能级结构，表明在缺氧条件下，具有O空位的表面比具有Zn空位的表面更稳定。

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