Characterization of amorphous In2O3: An ab initio molecular dynamics study
Characterization of amorphous In2O3: An ab initio molecular dynamics study
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DOI：
10.1063/1.3664224
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发表时间：
2011-11-21
影响因子：
4
通讯作者：
Cicero, Giancarlo
中科院分区：
文献类型：
--
作者：
Aliano, Antonio;Catellani, Alessandra;Cicero, Giancarlo
在这项工作中，我们报告的结构和电子性质的非晶In 2 O3的从头算分子动力学。我们的研究结果表明，晶体状的短程InO 6多面体具有平均的In-O距离与X射线光谱数据一致。结构无序产生带尾和局域态，这是负责的电子间隙的强烈减少。最重要的是，独特的O-O键的出现赋予了非晶化合物n型特征，并为解释铟基氧化体系的光谱测量做出了贡献。我们的研究结果描绘的特征属性透明的氧化铟的性能。(C)2011年美国物理学会。[doi：10.1063/1.3664224]
In this work, we report on the structural and electronic properties of amorphous In2O3 obtained with ab initio molecular dynamics. Our results show crystal-like short range InO6 polyhedra having average In-O distance consistent with x-ray spectroscopy data. Structural disorder yields band tailing and localized states, which are responsible of a strong reduction of the electronic gap. Most importantly, the appearance of a peculiar O-O bond imparts n-type character to the amorphous compound and provides contribution for interpreting spectroscopic measurements on indium based oxidized systems. Our findings portray characteristic features to attribute transparent semiconductive properties to amorphous In2O3. (C) 2011 American Institute of Physics. [doi:10.1063/1.3664224]