Premium
First principle calculations study of AlN surface terminal structure evolution under different conditions
Author(s) -
Sun Shiyang,
Sun Shouye,
Ren Yuan,
Tan Xin,
Xu Pingping
Publication year - 2020
Publication title -
surface and interface analysis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.52
H-Index - 90
eISSN - 1096-9918
pISSN - 0142-2421
DOI - 10.1002/sia.6737
Subject(s) - adsorption , evaporation , terminal (telecommunication) , surface (topology) , nitride , molecule , hexagonal crystal system , materials science , surface energy , aluminium , chemical physics , surface structure , crystallography , first principle , energy (signal processing) , chemistry , layer (electronics) , computational chemistry , nanotechnology , thermodynamics , density functional theory , composite material , geometry , physics , telecommunications , mathematics , organic chemistry , computer science , quantum mechanics
The surface structure and properties of aluminum nitride (AlN) play an important role in many applications. Using the first principle calculations method, we analyzed the surface terminal structure of AlN and its evolution under different conditions by determining the surface energy, adsorption energy, and evaporation energy of the Al and N terminals on the AlN(0001) surface. Our results show that the reason why the N terminal is less stable than the Al terminal is not only because of its high surface energy but also because its adsorption performance is extremely sensitive to the adsorption position. The surface N atoms combine to form N 2 molecules that escape during the evaporation process at high temperature. After surface N atoms escape, the AlN surface structure reconstitutes to form a 3 × 3 − R 30 ° hexagonal closest packing (HCP)–like structure, and the energy barrier for the reconstructing process is 3.2 eV. This shows that the structure and form of the AlN(0001) terminals depend on the environmental conditions.