摘要The electronic properties of one monolayer of Au atoms on polar ZnO surfaces are examined by first-principles slab calculations. It is found that an Au ad-layer on top of the surface is energetically more favourable than other gold diffused cases, and Au capping layer on the ZnO polar surfaces may modify the growing properties of ZnO nanostructures by enhancing the binding energy.
Abstract：The electronic properties of one monolayer of Au atoms on polar ZnO surfaces are examined by first-principles slab calculations. It is found that an Au ad-layer on top of the surface is energetically more favourable than other gold diffused cases, and Au capping layer on the ZnO polar surfaces may modify the growing properties of ZnO nanostructures by enhancing the binding energy.
(Surface states, band structure, electron density of states)
引用本文:
WEI Shu-Yi;WANG Zhi-Guo;YANG Zong-Xian. Surfactant Effects of Au on Polar ZnO Surfaces[J]. 中国物理快报, 2007, 24(3): 800-802.
WEI Shu-Yi, WANG Zhi-Guo, YANG Zong-Xian. Surfactant Effects of Au on Polar ZnO Surfaces. Chin. Phys. Lett., 2007, 24(3): 800-802.
[1] Ozgur U, Alivov Ya I, Liu C, Teke A, Reshchikov M A,Do\v gan S, Avrutin V, Cho S -J and Morko\c c H 2005 J. Appl.Phys. 98 041301 [2] Levin I, Davydov A, Nikoobakht B, Sanford N and Mogilevsky P 2005 Appl. Phys. Lett. 87 103110 [3] Li S Y and Lin P, Lee C Y and Tseng T Y 2004 J. Appl. Phys. 95 3711 [4] Jie J, Wang G, Han X, Yu Q, Liao Y, Li G and Hou J G 2004 Chem. Phys. Lett. 387 466 [5] Kong X, Sun X, Li X and Li Y 2003 Mater. Chem. Phys. 82 997 [6] Chik H, Liang J, Cloutier S G, Koukin N and Xu J M 2004 Appl.Phys. Lett. 84 3376 [7] Meyer B and Marx D 2004 Phys. Rev. B 69 235420 [8] Hohenberg P and Kohn W 1964 Phys. Rev. 136 B864 [9] Kohn W and Sham L J 1965 Phys. Rev. 140 A1133 [10] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev.Lett. 77 3865 [11] Bloechl P E 1994 Phys. Rev. B 50 17953 [12] Kresse G and Hafner J 1993 Phys. Rev. B 47 558 [13] Kresse G and Furthmuller J 1996 Comput. Mater. Sci. 6 15 [14] Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188 [15] Methfessel M and Paxton A T 1989 Phys. Rev. B 40 3616 [16] Meyer B and Marx D 2003 Phys. Rev. B 67 035403
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