文章基本信息

标题：Equilibrium crystal shape of GaAs and InAs considering surface vibration and new (111)B reconstruction: ab-initio thermodynamics
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作者：In Won Yeu ; Gyuseung Han ; Jaehong Park 等
期刊名称：Scientific Reports
电子版ISSN：2045-2322
出版年度：2019
卷号：9
期号：1
页码：1-9
DOI：10.1038/s41598-018-37910-y
出版社：Springer Nature
摘要：This work reports on the theoretical equilibrium crystal shapes of GaAs and InAs as a function of temperature and pressure, taking into account the contribution of the surface vibration, using ab-initio thermodynamic calculations. For this purpose, new (111)B reconstructions, which are energetically stable at a high temperature, are suggested. It was found that there was a feasible correspondence between the calculated equilibrium shapes and the experimental shapes, which implied that the previous experimental growth was performed under conditions that were close to equilibrium. In this study, GaAs and InAs were selected as prototype compound semiconductors, but the developed calculation methodology can also be applied to other III–V compound semiconductor materials.