Atomic and electronic structure of [0001]/($$\bar{1}\bar{2}30$$) Σ7 symmetric tilt grain boundary in ZnO bicrystal with linear current-voltage characteristic
Atomic and electronic structure of [0001]/($$\bar{1}\bar{2}30$$) Σ7 symmetric tilt grain boundary in ZnO bicrystal with linear current-voltage characteristic
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DOI：
10.1007/s10853-005-2665-5
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发表时间：
2005-06
影响因子：
4.5
通讯作者：
Y. Sato;T. Mizoguchi;F. Oba;M. Yodogawa;Tatsuhiro Yamamoto;Y. Ikuhara
中科院分区：
文献类型：
--
作者：
Y. Sato;T. Mizoguchi;F. Oba;M. Yodogawa;Tatsuhiro Yamamoto;Y. Ikuhara
采用高分辨透射电子显微镜（HRTEM）和第一性原理计算研究了ZnO双晶中[0001]/（）<$7对称倾斜晶界的原子和电子结构。HRTEM图像和原子计算表明，晶界是由至少两种类型的结构单元。另外还发现，其中一个结构单元具有两个三配位原子，另一个结构单元具有两个五配位原子。第一性原理计算表明，这些原子与不同的配位数不形成深空电子态的带隙中的ZnO，这是与观察到的线性电流-电压特性的双晶体与107边界的一致。
The atomic and electronic structures of [0001]/() Σ 7 symmetric tilt grain boundary in an undoped ZnO bicrystal were investigated by high-resolution transmission electron microscopy (HRTEM) and first-principles calculations. HRTEM imaging and atomistic calculations revealed that the grain boundary was composed of at least two types of structural units. It was also found that one of the structural units has two threefold-coordinated atoms per a unit and the other has two fivefold-coordinated atoms. First-principles calculations indicated that these atoms with various coordination numbers do not form deep unoccupied electronic states in the band gap of ZnO, which is in consistency with a linear current-voltage characteristic observed for the bicrystal with the Σ 7 boundary.