Vacancy-arsenic clusters in germanium
Vacancy-arsenic clusters in germanium
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DOI：
10.1063/1.2805773
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发表时间：
2007-11
影响因子：
4
通讯作者：
A. Chroneos;R. Grimes;B. Uberuaga;S. Brotzmann;H. Bracht
中科院分区：
文献类型：
--
作者：
A. Chroneos;R. Grimes;B. Uberuaga;S. Brotzmann;H. Bracht
电子结构的计算被用来调查的结构和相对能量的砷原子和锗的晶格空位之间形成的缺陷团簇，并进行比较，在硅。它是积极有利的，以形成集群包含多达四个砷原子四面体配位周围的空缺。利用质量作用量分析，预测了不同空位砷团簇、未结合砷原子和未结合空位中砷原子的相对浓度。在低温下，四个砷空位团簇比非束缚空位占主导地位，而在高温下，非束缚空位占主导地位。就浓度而言，没有中间大小的集群是有意义的。
Electronic structure calculations are used to investigate the structures and relative energies of defect clusters formed between arsenic atoms and lattice vacancies in germanium and, for comparison, in silicon. It is energetically favorable to form clusters containing up to four arsenic atoms tetrahedrally coordinated around a vacancy. Using mass action analysis, the relative concentrations of arsenic atoms in different vacancy-arsenic clusters, unbound arsenic atoms, and unbound vacancies are predicted. At low temperatures the four arsenic-vacancy cluster is dominant over unbound vacancies while at higher temperatures unbound vacancies prevail. In terms of concentration, no intermediate size of cluster is ever of significance.