Adsorption behaviors and crystal structure of A1N films on TiN (001) surfaces by first-principles study

被引：1
|
作者：
Zou, Zhuoliang [1 ]
Mo, Zukang [1 ]
He, Huan [1 ]
Shen, Xiaoming [1 ]
Fu, Yuechun [1 ]
机构：
[1] Guangxi Univ, Sch Resources Environm & Mat, Guangxi Key Lab Proc Nonferrous Met & Featured Ma, Ctr Ecol Collaborat Innovat Aluminum Ind Guangxi, Nanning 530004, Peoples R China
来源：
SUPERLATTICES AND MICROSTRUCTURES | 2021年 / 150卷
关键词：
First-principles; Adsorption behavior; Interfacial binding energy; Strain energy; Crystal transition;
D O I：
10.1016/j.spmi.2021.106804
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The initial adsorption behaviors of Al and N atoms on TiN (001) surfaces and the structural stability of rocksalt AlN (rs-AlN) and wurtzite AlN (wz-AlN) films on TiN (001) substrates were calculated by first-principles. The results show that Al atom is adsorbed above N atom of TiN (001) surface initially, and then atomic bondings of Al to N and N to Ti are energetically favorable to form a continuous adsorption. The crystal structure formed by AlN adatoms is investigated by calculating the bonding energy of AlN/TiN interface and strain energy in AlN film. rs-AlN film is inclined to grow on TiN (001) substrate, and it will not transform into the stable wz-AlN structure when the thickness of AlN layer exceeds 8.9 nm or more. This calculation result provides guidance for the preparation of a thick rs-AlN film in the experiments.
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页数：7
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