论文部分内容阅读
提出了Ga1-xInxNyAs1-y材料中组分比为整数且x∶y≥4时,直接生长和完全退火后各二元化合键平均键长的统计模型。该模型首先计算特定组分超单胞的键统计分布。然后结合前人实验采用Guass分布拟合各N最近邻原子团簇的存在几率,并总结出平均键长的公式。最后,用基于第一性原理的Material Studio软件中的DMol3模块计算并读取Ga28In4N1As31超单胞在不同N最近邻原子环境下的最优化键长,实现该组分条件下平均键长和应变的计算。结果表明,退火后局域应变和体系总应变均呈减少趋势,这与前人实验结果具有较好的一致性。
A statistical model of the average bond length of each dibasic linkages between Ga1-xInxNyAs1-y materials with integer composition and x: y≥4 was proposed. The model first computes the key statistical distribution of the specific component superunit. Combined with the previous experiments, Guass distribution was used to fit the existence probability of each N nearest neighbor atomic cluster, and the formula of the average bond length was summarized. Finally, the optimal bond length of Ga28In4N1As31 superunit under different N nearest neighbors conditions is calculated and read using the DMol3 module in Material Studio software based on the first-principle principle to achieve the average bond length and strain Calculate. The results show that the local strain and the total strain of the system decrease after annealing, which is in good agreement with the previous experimental results.