Electronic properties of a grain boundary in Sb-doped ZnO
Electronic properties of a grain boundary in Sb-doped ZnO
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DOI：
10.1088/0953-8984/13/44/309
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发表时间：
2001-11-05
影响因子：
2.7
通讯作者：
Bristowe, PD
中科院分区：
文献类型：
--
作者：
Carlsson, JM;Hellsing, B;Bristowe, PD
采用第一性原理计算研究了ZnO中σ = 13 32.2度[0001]倾斜晶界的电子性质。已被认为是两个原子模型的边界，其中之一包含的结构单元，与使用电子显微镜观察到的这个方向是一致的。掺杂的晶界模型与锑揭示了一个强大的驱动力偏析。对电子态密度、键数和Mulliken电荷的分析表明，锑在晶界上形成了局域杂质态，并起到施主掺杂剂的作用。由此产生的电荷积累在晶界处连同存在的局部债券，是金属的字符，将影响跨界面的电荷传输的机制，这是讨论压敏电阻的应用。
The electronic properties of a Sigma = 13 32.2 degrees [0001] tilt grain boundary in ZnO have been investigated using first-principles calculations. Two atomic models for the boundary have been considered, one of which contains structural units that are consistent with those observed for this orientation using electron microscopy. Doping both the grain boundary models with antimony reveals a strong driving force for segregation. Analysis of the electronic densities of states, bond populations and Mulliken charges shows that antimony creates a localized impurity state in the grain boundary and acts as a donor dopant. The resulting charge accumulation at the grain boundary together with the presence of local bonds that are metallic in character, will influence the mechanism for charge transport across the interface and this is discussed in relation to varistor applications.