Comparative study of adsorption characteristics of Cs on the GaN(0001) and GaN(000) surfaces |
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引用本文: | 杜玉杰,常本康,王洪刚,张俊举,王美山.Comparative study of adsorption characteristics of Cs on the GaN(0001) and GaN(000) surfaces[J].中国物理 B,2012(6):441-446. |
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作者姓名: | 杜玉杰 常本康 王洪刚 张俊举 王美山 |
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作者单位: | Department of Physics and Electronic Sciences,Institute of Bingzhou;Institute of Electronic Engineering and Opto-Electric Technology,Nanjing University of Science and Technology;School of Physics and Optoelectronic Engineering,Ludong University |
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基金项目: | Project supported by the National Natural Science Foundation of China (Grant Nos. 60871012 and 61171042);the Natural Science Foundation of Shandong Province of China (Grant No. ZR2010FL018);the Higher Educational Science and Technology Program of Shandong Province,China (Grant No. J10LG74) |
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摘 要: | The adsorption characteristics of Cs on GaN(0001) and GaN(000) surfaces with a coverage from 1/4 to 1 monolayer have been investigated using the density functional theory with a plane-wave ultrasoft pseudopotential method based on first-principles calculations.The results show that the most stable position of the Cs adatom on the GaN(0001) surface is at the N-bridge site for 1/4 monolayer coverage.As the coverage of Cs atoms at the N-bridge site is increased,the adsorption energy reduces.As the Cs atoms achieve saturation,the adsorption is no longer stable when the coverage is 3/4 monolayer.The work function achieves its minimum value when the Cs adatom coverage is 2/4 monolayer,and then rises with Cs atomic coverage.The most stable position of Cs adatoms on the GaN(000) surface is at H3 site for 1/4 monolayer coverage.As the Cs atomic coverage at H3 site is increased,the adsorption energy reduces,and the adsorption is still stable when the Cs adatom coverage is 1 monolayer.The work function reduces persistently,and does not rise with the increase of Cs coverage.
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关 键 词: | GaN surface electronic structure adsorption energy work function |
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