Atomic geometry and electronic structure of defects in Zn3N2
Atomic geometry and electronic structure of defects in Zn3N2
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DOI：
10.1016/j.tsf.2007.06.107
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发表时间：
2008-01-30
期刊：
影响因子：
2.1
通讯作者：
Han, Shenghao
中科院分区：
文献类型：
--
作者：
Long, Run;Dai, Ying;Han, Shenghao
利用密度泛函理论研究了Zn3N2薄膜中缺陷的原子几何、电子结构和形成能，以解释缺陷Zn3N2的不同行为。研究了空位和自间隙N对氮化锌电子和光学性质的影响，得出了N空位对N型导电特性的影响。各种缺陷会引起能量移位或间隙变化，这就解释了在Zn3N2样品中检测到不同的光学带隙。(C) 2007 Elsevier B.V.版权所有
Atomic geometry, electronic structure and formation energy of native defects in Zn3N2 films have been studied by means of density functional theory to interpret the different behaviors of defective Zn3N2. The effects of the vacancy and self-interstitial N on electronic and optical properties of zinc nitride were investigated, from which we conclude that N vacancy is responsible for n-type conduction character. Various defects may cause energy shift or gap change, which explains different optical band gap detected in Zn3N2 samples. (C) 2007 Elsevier B.V. All rights reserved.