科研之友
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摘要
We present theoretical investigations that clarify elemental nitridation processes of corundum Al2O3(0001) and (1 (1) over bar 02) surfaces. The calculations within the density functional theory framework reveal that the structures with substitutional N atoms beneath the surface are stabilized under nitridation conditions. We also find that the desorption of O atoms at the topmost layer induces outward diffusion of O atoms as well as inward diffusion of N atoms, leading to the transformation into AlN films. The kinetic Monte Carlo simulations in conjunction with density functional theory results indeed observe a dependence of these chemical and structural changes on temperature and pressure. DOI: 10.1103/PhysRevLett.110.026101
- 出版日期2013-1-7
