Molecular dynamics simulations on GaN film growth

作者：Chen Zhi Hui^*; Yu Zhong Yuan; Lu Peng Fei; Liu Yu Min; Wang Yong Gang

来源：Journal of Functional Materials, 2008, 39(12): 2045-2048.

• Buckingham potential
• Centre of masses
• Early stages
• Equilibrium positions
• GaN
• GaN films
• Mean squares
• Molecular dynamics simulations
• Stable states
• Time evolutions
• Time steps
• Wurtzite

Molecular dynamics simulations using a Buckingham potential have been used to investigate the process of wurtzite GaN films growth, including the appearance of films in early stage, regulation of growth, structure of the surface and the dynamics features. The simulations showed that N atoms and Ga atoms were absorbed on the lattice of substrate and took on a distinct samdwich structure; the crystalline character of the films became weaker from bottom to top. Time evolution of the number of the atoms deposited on every layer, the vacancy ratio of every layer, the height of the centre of mass of the deposited clusters and the mean square displacements of the atoms were observed, the results showed that the clusters became stable with the time steps increasing and the first three layers had reached the stable state in the first 5000 steps, besides, N atoms reached the equilibrium positions more quickly than Ga atoms.

• 出版日期2008
• 单位北京邮电大学