Yeu In Won, Han Gyuseung, Park Jaehong, Hwang Cheol Seong, Choi Jung-Hae
Center for Electronic Materials, Korea Institute of Science and Technology, Seoul, 02792, Korea.
Department of Materials Science and Engineering and Inter-University Semiconductor Research Center, Seoul National University, Seoul, 08826, Korea.
Sci Rep. 2019 Feb 4;9(1):1127. doi: 10.1038/s41598-018-37910-y.
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.
这项工作报道了通过从头算热力学计算，考虑表面振动的贡献，GaAs和InAs的理论平衡晶体形状随温度和压力的变化情况。为此，提出了在高温下能量稳定的新（111）B重构。结果发现，计算出的平衡形状与实验形状之间存在合理的对应关系，这意味着之前的实验生长是在接近平衡的条件下进行的。在本研究中，GaAs和InAs被选为原型化合物半导体，但所开发的计算方法也可应用于其他III-V族化合物半导体材料。
