Computational Materials Science2022,Vol.20211.DOI:10.1016/j.commatsci.2021.110991

Effects of AlN substrate orientation on crystalline quality of wurtzite GaN films investigated via molecular dynamics

Li, Rui Wu, Gai Liang, Kang Wang, Shizhao Sun, Xiang Han, Xu Xue, Lianghao Li, Hui Liu, Sheng
Computational Materials Science2022,Vol.20211.DOI:10.1016/j.commatsci.2021.110991

Effects of AlN substrate orientation on crystalline quality of wurtzite GaN films investigated via molecular dynamics

Li, Rui 1Wu, Gai 1Liang, Kang 1Wang, Shizhao 1Sun, Xiang 1Han, Xu 1Xue, Lianghao 1Li, Hui 1Liu, Sheng1
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作者信息

  • 1. Wuhan Univ
  • 折叠

Abstract

Molecular dynamics (MD) simulation was applied to investigate the deposition process of gallium nitride (GaN) films on aluminum nitride (AlN) substrates, in which the effects of different crystallographic orientations and growth temperatures of AlN substrates were investigated. Furthermore, evolution of the surface morphologies, the dislocations, the crystalline structures and the atomic stress were discussed in detail. It could be indicated that the deposited heteroepitaxial GaN films were consisted of zinc blende and wurtzite crystal structures with obvious dislocations when deposited on the polar plane of the AlN substrate. The dislocation density varied in a similar trend as the crystal structure changes. On the other hand, there is no misfit dislocations in the GaN films when deposition on the semi-polar and non-polar planes of the AlN substrate. According to the simulation results, the epitaxial GaN films deposited on the non-polar a-plane of the AlN substrates could be of higher crystalline quality under the same growth conditions.

Key words

Molecular dynamics/Nano-particles/AlN substrate/GaN film/Growth planes/BUFFER LAYER/GROWTH/DIFFUSION

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出版年

2022
Computational Materials Science

Computational Materials Science

EISCI
ISSN:0927-0256
被引量5
参考文献量57
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