ZnO中若干p型杂质与氢相互作用行为的理论研究  

Theoretical study on the interaction of p-type impurities with hydrogen in ZnO

作　　者：何海燕[1] 胡军[1] 潘必才[1] 

机构地区：[1]中国科学技术大学物理系,合肥230026

出　　处：《中国科学：物理学、力学、天文学》2012年第11期1124-1134,共11页Scientia Sinica Physica,Mechanica & Astronomica

基　　金：国家自然科学基金资助项目(批准号:50532070)

摘　　要：本文综述了我们对ZnO中几种重要的p型受主杂质与H原子相互作用行为的理论研究结果.我们的研究表明,ZnO中H原子可以通过不同的路径迁移到受主杂质(N,Li和Ag)附近,形成稳定的NO-H,LiZn-H和AgZn-H复合体.我们进一步发现在这些复合体形成的过成中,H原子所需克服的能量势垒几乎不超过0.5eV,但NO-H,LiZn-H和AgZn-H复合体的离解所需要的激活能却分别为1.25-1.48eV,1.10-1.35eV,1.10-1.30eV.这表明ZnO中H原子和p型受主杂质形成的复合体在室温下能稳定存在.此外,我们也介绍了这些复合体的电子结构和振动性质.In this work we systematically review our theoretical results about the interaction of important p-type impurities with hydrogen in ZnO.Our investigations indicated that a H atom in ZnO might migrate through different pathways to reach the sites nearby acceptor impurities（N,Li and Ag）,forming stable complexes of NO-H,LiZn-H and AgZn-H.Moreover,we found that in the formation processes of these complexes,the H atom overcame energy barriers of no more than 0.5 eV.Whereas the dissociation of the NO-H,LiZn-H and AgZn-H complexes require active energies of 1.25-1.48 eV,1.10-1.35 eV and 1.10-1.30 eV,respectively.These aspects showed that these complexes are stable at room temperature.In addition,the electronic and vibrational properties of the concerned complexes were introduced.

关 键 词：密度泛函理论计算 ZNO p型杂质与H的复合体 迁移 电子结构 振动性质 

分 类 号：TN304.21[电子电信—物理电子学]