The study of oxygen and sulfur adsorption on the InSb (110) surface, using first-principle energy calculations

摘要 基于第一性原理方法, 采用广义梯度近似的交换关联势, 对InSb材料(110)表面的硫吸附和氧吸附之后体系性质的差异进行了分析. 讨论了两种吸附下的键长、键角、能带结构和态密度的变化, 从理论上论证了硫吸附比氧吸附对InSb红外探测器表面态的钝化有优越性, 有利于工艺上在钝化时的选择. 关键词: 第一性原理 / InSb / 硫吸附 / 氧吸附 Abstract In this paper, we analyze the difference between oxygen and sulfur adsorption on the InSb (110) surface by using the first-principles energy calculations. The merits of sulfur adsorption are demonstrated theoretically. Thus the reason why the sulfur passivation that is necessary in technology can be well explained. Keywords: first-principles energy calculations / InSb / sulfur adsorption / oxygen adsorption 作者及机构信息 张杨1 2, 黄燕2, 陈效双2, 陆卫2 1. 中国科学技术大学, 国家同步辐射实验室, 合肥 230029; 2. 中国科学院上海技术物理研究所, 红外物理国家重点实验室, 上海 200083 Authors and contacts Zhang Yang1 2, Huang Yan2, Chen Xiao-Shuang2, Lu Wei2 1. National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China; 2. National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai 200083, China 参考文献 [1] Dittmar-Wituski A, Grudzińki A, Lademann Ł, Mikoljczyk A, Andraszyk Ł, Roszak M 2010 Appl. Surf. Sci. 256 4789 [2] Hartmut H, Isaac H C 1984 Phys. Rev. B 30 8 [3] Karlsson H S, Karlsson U O 1999 Phys. Rev. B 59 16 [4] Gong Q B 1995 Laser Infrared 25 26 (in Chinese) [龚启兵 1995 激光与红外 25 26] [5] Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169 [6] Höglund A, Castleton C W M, Göthelid M, Johansson B, Mirbt S 2006 Phys. Rev. B 74 075332 [7] Whitman L J, Stroscio J A, Dragoset R A, Celotta R J 1990 Phys. Rev. B 42 11 [8] Shu H B, Chen X S, Zhou X H, Ding Z L, Lu W 2010 J. Phys. Chem. 114 10195 [9] Shu H B, Chen X S, Lu W 2010 J. Appl. Phys. 108 013526 施引文献