Dimerization of boron dopant in diamond (100) epitaxy induced by strong pair correlation on the surface
Dimerization of boron dopant in diamond (100) epitaxy induced by strong pair correlation on the surface
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DOI：
10.1088/0953-8984/25/4/045011
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发表时间：
2013-01
期刊：
影响因子：
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通讯作者：
Xiaolong Yao;Yexin Feng;Zhenpeng Hu;Lixin Zhang;E. Wang
中科院分区：
文献类型：
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作者：
Xiaolong Yao;Yexin Feng;Zhenpeng Hu;Lixin Zhang;E. Wang
实验表明，金刚石外延层中的硼结合是取向依赖性的。我们的第一性原理计算表明，在（100）表面，硼二聚体的形成比单体的形成更有利，表明在重掺杂下形成高密度的无效硼。碳二聚体的重建表面层中的电子是强烈的对相关提供的机制。氢吸附影响相关性，从而影响硼二聚体形成的可重结晶性，而在（111）表面，由于相关性较低的表面电子，更有利于硼单体的形成，并且氢吸附对可重结晶性没有影响。
Experiments have shown that boron incorporation in diamond epitaxies is orientation dependent. Our first-principles calculations reveal that at a (100) surface, the formation of the boron dimer is more favored than that of the monomer, indicating a high density of ineffective boron formed under heavy doping. The reconstructed surface layer of carbon dimers in which the electrons are strongly pair correlated provides the mechanism. Hydrogen adsorption affects the correlation and thus the favorability of boron dimer formation, while at a (111) surface, the formation of boron monomer is more favored due to the less correlated surface electrons and hydrogen adsorption has no effect on the favorability.