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.
引用
收藏
页数：7
相关论文
共 50 条
  • [1] The adsorption of O on (001) and (111) CdTe surfaces: A first-principles study
    Wang, Jianli
    Tang, Gang
    Wu, X. S.
    Gu, Mingqiang
    THIN SOLID FILMS, 2012, 520 (11) : 3960 - 3964
  • [2] Adsorption structure of acetylene on Ge(001): A first-principles study
    Cho, JH
    Kleinman, L
    JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (05): : 2820 - 2824
  • [3] First-principles study of GaP(001) surfaces
    Li, D. F.
    Liu, K. Z.
    Xiao, H. Y.
    Dong, H. N.
    Zu, X. T.
    JOURNAL OF ALLOYS AND COMPOUNDS, 2007, 440 (1-2) : 229 - 235
  • [4] First-principles study of CO2 adsorption on KNTN (001) surfaces
    Shen, Yanqing
    Wang, Wenhan
    Wang, Xiaoou
    Zhou, Zhongxiang
    Fei, Weidong
    APPLIED SURFACE SCIENCE, 2014, 308 : 269 - 274
  • [5] First-principles study of the adsorption of PH3 on Ge(001) and Si(001) surfaces
    Miotto, R
    Ferraz, AC
    Srivastava, GP
    BRAZILIAN JOURNAL OF PHYSICS, 2002, 32 (02) : 392 - 395
  • [6] First-principles study of the SiNx/TiN(001) interface
    Marten, Tobias
    Alling, Bjorn
    Isaev, Eyvaz I.
    Lind, Hans
    Tasnadi, Ferenc
    Hultman, Lars
    Abrikosov, Igor A.
    PHYSICAL REVIEW B, 2012, 85 (10):
  • [7] First-principles study of adsorption and diffusion of oxygen on surfaces of TiN, ZrN and HfN
    Guo, Fangyu
    Wang, Jianchuan
    Du, Yong
    Wang, Jiong
    Shang, Shun-Li
    Li, Songlin
    Chen, Li
    APPLIED SURFACE SCIENCE, 2018, 452 : 457 - 462
  • [8] Adsorption of water on TiN (100), (110) and (111) surfaces: A first-principles study
    Sanyal, Suchismita
    Waghmare, Umesh V.
    Ruud, James A.
    APPLIED SURFACE SCIENCE, 2011, 257 (15) : 6462 - 6467
  • [9] First-principles study on adsorption behavior of as on the kaolinite (001) and (00(1)over-bar) surfaces
    Zhao, Jian
    Gao, Wei
    Qin, Xin-Zhan
    He, Man-Chao
    ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 2020, 26 (03): : 443 - 452
  • [10] First-principles study of InP and GaP(001) surfaces
    Pulci, O
    Lüdge, K
    Vogt, P
    Esser, N
    Schmidt, WG
    Richter, W
    Bechstedt, F
    COMPUTATIONAL MATERIALS SCIENCE, 2001, 22 (1-2) : 32 - 37
12345