Theoretical Investigation of Effect of Side Facets on Adsorption-Desorption Behaviors of In and P Atoms at Top Layers in InP Nanowires
Theoretical Investigation of Effect of Side Facets on Adsorption-Desorption Behaviors of In and P Atoms at Top Layers in InP Nanowires
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侧面对 InP 纳米线顶层 In 和 P 原子吸附-解吸行为影响的理论研究
DOI：
10.1143/jjap.50.055001
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发表时间：
2011
影响因子：
1.5
通讯作者：
伊藤智徳
中科院分区：
文献类型：
--
作者：
山下智樹;秋山亨;中村浩次;伊藤智徳
采用从头算方法研究了In和P原子在InP纳米线（111）A顶层的吸附和解吸行为。我们的计算结果表明，在（111）A顶层的中心区域，In原子占据了纤锌矿结构和闪锌矿结构的晶格位置。另一方面，发现纤锌矿结构是可行的，当硅原子位于侧面附近。纤锌矿结构优先形成于直径较小的纳米线，当大部分顶层由侧面组成时。InP纳米线的中心表面和表面的吸附行为差异是决定InP纳米线晶体结构的因素之一。
We investigate the adsorption and desorption behaviors of In and P atoms on the (111) A top layer of InP nanowires by an ab initio-based approach. Our calculated results reveal that In adatoms occupy the lattice sites of the wurtzite structure as well as the zinc blende structure in the central area of the (111) A top layer. On the other hand, the wurtzite structure is found to be feasible when In adatoms are located near the side facets. The wurtzite structure is preferentially formed for nanowires with small diameters, when most of the top layer consists of side facets. The difference in adsorption behaviors between the surfaces at the central and near the side facet on the top layer of nanowires is one the of factors determining the crystal structure of InP nanowires.