Evolution of Si-2N2Nb island configuration on NbN (0 0 1) surface: A first-principles calculation

Yuan Ren,Qing Xia,Chao Zhang,Xuejie Liu,Zhi Li,Fucheng Zhang

Applied Surface Science（2015）

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Abstract

•We investigate the separation and gathering of Nb, Si and N atom around come to NbN grain.•The adsorption and diffusion of single atom around 2N2Nb island were calculated by DFT.•The adsorption behavior of Si-2N2Nb island on NbN (001) surface were investigated.•The evolution of Si-2N2Nb island on NbN (001) were calculated by nudged elastic band.

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Key words

Si-2N2Nb island,Island evolution,Surface diffusion,First-principles calculation

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