Influence of Vacancy Defect on Surface Feature and Adsorption of Cs on GaN(0001) Surface
The effects of Ga and N vacancy defect on the change in surface feature, work function, and characteristic of Cs adsorption on a 2×2 GaN(0001) surface have been investigated using density functional theory with a plane-wave ultrasoft pseudopotential method based on first-principles calculations. The...
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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Wiley
2014-01-01
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| Series: | The Scientific World Journal |
| Online Access: | http://dx.doi.org/10.1155/2014/490853 |
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| Summary: | The effects of Ga and N vacancy defect on the change in surface feature, work function, and characteristic of Cs adsorption on a 2×2 GaN(0001) surface have been investigated using density functional theory with a plane-wave ultrasoft pseudopotential method based on first-principles calculations. The covalent bonds gain strength for Ga vacancy defect, whereas they grow weak for N vacancy defect. The lower work function is achieved for Ga and N vacancy defect surfaces than intact surface. The most stable position of Cs adatom on Ga vacancy defect surface is at T1 site, whereas it is at BGa site on N vacancy defect surface. The Eads of Cs on GaN(0001) vacancy defect surface increases compared with that of intact surface; this illustrates that the adsorption of Cs on intact surface is more stable. |
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| ISSN: | 2356-6140 1537-744X |