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P-type doping with group-I elements and hydrogenation effect in ZnO

机译:含I族元素的P型掺杂和ZnO中的氢化作用

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We investigate the defect properties of group-I elements such as Li and Na in ZnO through fi rst-pri nci pies calculations. Compared with group-V elements such as N, P, and As, Li and Na dopants at substitutional sites have shallower acceptor levels, but, these acceptors are mostly compensated by coexisting interstitial donors. Our calculations show that a codoping technique with hydrogen severely suppresses the concentration of interstitial donors, and greatly enhances the solubility of group-I dopants via the formation of hydrogen-acceptor complexes. The hydrogen-passivated acceptors easily recover the electrical activity by post-annealing, and thus lowresistivity p-type ZnO is achievable with dopants different from group-V elements. (c) 2005 Elsevier B.V. All rights reserved.
机译:我们通过第一笔费用计算研究了ZnO中的I类元素(如Li和Na)的缺陷性质。与诸如N,P和As的V组元素相比,取代位处的Li和Na掺杂剂的受体水平较浅,但这些受体大部分被共存的间隙供体补偿。我们的计算表明,与氢的共掺杂技术会严重抑制间隙供体的浓度,并通过形成氢受体配合物而大大提高I类掺杂剂的溶解度。氢钝化的受体容易通过后退火而恢复电活性,因此,可以使用不同于V族元素的掺杂剂来实现低电阻率的p型ZnO。 (c)2005 Elsevier B.V.保留所有权利。

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