The effects of impurities on the generalized stacking fault energy of InP by first-principles calculation

被引：0
|
作者：
Wang, Chengru [1 ]
Wu, Han [2 ]
Zhu, Hong [1 ,4 ]
Sun, Yan-Ting [3 ]
Xie, Chaoying [1 ]
机构：
[1] Shanghai Jiao Tong Univ, Sch Mat Sci & Engn, Shanghai 200240, Peoples R China
[2] ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China
[3] KTH Royal Inst Technol, Sch Engn Sci, Dept Appl Phys, Roslagstullsbacken 21, S-11421 Stockholm, Sweden
[4] Shanghai Jiao Tong Univ, Univ Michigan Shanghai Jiao Tong Univ Joint Inst, Shanghai 200240, Peoples R China
来源：
MATERIALS LETTERS | 2021年 / 287卷
关键词：
Indium phosphide; Impurity; Stacking faults; First-principles calculations;
D O I：
10.1016/j.matlet.2020.129240
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
This work investigates the impurity effects on the generalized stacking fault energy (GSFE) of InP via first-principles calculations. The impurity elements of group V and VI, which substitute the P sublattice preferentially, are studied here. It is found that the GSFEs of InP will decrease considerably when these impurities are incorporated in the glide plane. The charge density maps indicate that the reduction of GSFEs is predominantly attributed to the electronic effects. These results could contribute to understanding the stacking fault characteristics of III-V compounds incorporated by different impurities. (C) 2020 Elsevier B.V. All rights reserved.
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页数：4
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