First-principles study on the effect of alloying elements on the Ehrlich-Schwoebel barriers on Ag(111)

被引：0
|
作者：
Yin, Han [1 ]
Hou, Ke [1 ]
Jin, Renzhe [1 ]
Zheng, Jinyou [1 ]
Yu, Xiaomei [1 ]
Li, Songjie [1 ]
Wang, Chengduo [2 ]
机构：
[1] Zhengzhou Univ, Sch Chem Engn, 100 Sci Ave, Zhengzhou 450001, Peoples R China
[2] Zhengzhou Univ, Sch Mat Sci & Engn, Zhongyuan Crit Met Lab, 100 Sci Ave, Zhengzhou 450001, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2024年 / 846卷
基金：
中国国家自然科学基金;
关键词：
Metals and alloys; Diffusion; First principles; Ehrlich-Schwoebel barriers; Ag surface; Alloying elements; SELF-DIFFUSION; SURFACE;
D O I：
10.1016/j.cplett.2024.141329
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The Ehrlich-Schwoebel (ES) barriers can significantly affect the growth mode of Ag films. In this paper, the effect of surfactant atoms on the ES potential barriers of Ag(1 1 1) is investigated by first-principles calculations. The results show Sc, Ti, Y, Zr, and La could sharply reduce the ES barriers. Furthermore, the energies of the doped systems all decrease during exchanging process except the systems doped by Sc, Ti, Y, and Zr. Therefore, La might be a better surfactant for Ag to reduce the ES barriers and promote the 2D growth.
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页数：4
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