Comparison of oxygen vacancy defects in crystalline and amorphous Ta2O5
Comparison of oxygen vacancy defects in crystalline and amorphous Ta2O5
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DOI：
10.1016/j.mee.2015.04.065
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发表时间：
2015-11-01
影响因子：
2.3
通讯作者：
Robertson, John
中科院分区：
文献类型：
--
作者：
Guo, Yuzheng;Robertson, John
用第一性原理法计算了结晶Ta2O5和非晶Ta2O5中氧空位的结构、形成能和能级。在晶相中，2倍协同层内空位是成本最低的空位，在导带边缘下形成1.5 eV的深能级。层内3倍空位和层间2倍空位是成本较高的缺陷，形成的层次较浅。在非晶相中，密度越低，层间的2倍O配位浓度越高。O空位扩散势垒为0.1-0.3 eV, (C) 2015 Elsevier B.V.版权所有。
The structure, formation energy and energy levels of the oxygen vacancies in crystalline and amorphous Ta2O5 have been calculated by first principle methods. In the crystalline phase, the 2-fold coordinated intra-layer vacancy is the lowest cost vacancy, and forms a deep level 1.5 eV below the conduction band edge. The 3-fold intra-layer vacancy and the 2-fold inter-layer vacancy are higher cost defects, and form shallower levels. In the amorphous phase, the lower density results in higher concentration of inter-layer like 2-fold O coordination. The O vacancy diffusion barrier is 0.1-0.3 eV in both cases, (C) 2015 Elsevier B.V. All rights reserved.