Adsorption and Diffusion of Aluminum, Gallium and Indium Atoms on Semi-Polar Gallium Nitride Substrate Surface: A First Principle Simulation

Han Yan; Pei Wang

doi:10.4028/www.scientific.net/AMR.1015.598

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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 1015Adsorption and Diffusion of Aluminum, Gallium and...

Adsorption and Diffusion of Aluminum, Gallium and Indium Atoms on Semi-Polar Gallium Nitride Substrate Surface: A First Principle Simulation

Abstract:

The first principles simulations are performed to investigate the adsorption and diffusion of aluminum, gallium and indium atoms on semi-polar gallium nitrides surface, the calculations are performed by using the Car–Parrinello molecular dynamics (CPMD) method. The aluminum ad-atoms adsorption in path 1 and path 3 are much stable than in path 2. The maximum adsorption energy of path1, path2 and path3 are different, which reveal that a different barrier energy pathway between indium ad-atom diffuse along path 1, path2 and path3. Our calculation results reveal that diffusion barriers of aluminum, gallium and indium atoms on semi-polar gallium nitride surface are anisotropy.

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Advanced Materials Research (Volume 1015)

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598-601

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https://doi.org/10.4028/www.scientific.net/AMR.1015.598

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Online since:

August 2014

Authors:

Han Yan*, Pei Wang

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Diffusion, First Principle, Gallium Nitride (GaN)

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