表面吸附氧原子的GaAs电子结构及光学性质的研究

朱姗姗; 殷春浩; 徐振坤; 吴彩萍; 侯磊田

doi:10.11858/gywlxb.2013.03.023

表面吸附氧原子的GaAs电子结构及光学性质的研究

doi: 10.11858/gywlxb.2013.03.023

中国矿业大学理学院，江苏徐州 221116

详细信息

通讯作者:
殷春浩 E-mail:chunhaoyin@sohu.com

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出版历程
- 收稿日期: 2011-03-22
- 修回日期: 2011-05-10
- 发布日期: 2013-06-15

Research on Electronic Structure and Optical Properties of Oxygen Atom Adsorbed on GaAs Surface

College of Science, China University of Minging and Technology, Xuzhou 221116, China

摘要

摘要: 在密度泛函理论的基础上，利用第一性原理计算了表面吸附氧原子的GaAs的电子结构及光学性质。结果表明，表面氧原子的吸附导致表面能带向深部移动，禁带中出现由As 4p轨道和Ga 4p轨道构成的杂质能级，以及由As 4s轨道和Ga 4s轨道分裂形成的表面态能级；氧原子的吸附还导致表面d态和sp态电子的重新分布；氧原子的存在改善了晶格周期的缺陷性，改变电子跃迁的过程，影响晶体的光学性质。
- GaAs /
- 表面吸附 /
- 第一性原理
Abstract: Electronic structures and optical properties of oxygen atom adsorbed on GaAs surface have been calculated by using the first-principle based on density functional theory. The results show that the presence of O shifts the energy band to the deep part，with impurity level composed of As 4p and Ga 4p and Tamm surface caused by the splitting of As 4s and Ga 4s appearing in the forbidden band. Adsorption of O changes the distribution of d state and sp state electrons. The existence of O improves the defects in lattice-periodicity and changes the transition of electrons, resulting in the change in optical properties.
- GaAs /
- adsorption on surface /
- the first-principle

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参考文献(17)

Chen J H, Zeng X Q. First principle study of effect of Fe impurity on electronic structure and activation of sphalerite surface [J]. The Chinese Journal of Nonferrous Metals, 2009, 19(8): 1517-1523. (in Chinese)

陈建华, 曾小钦. 铁杂质对闪锌矿表面电子结构及活化影响的第一性原理研究 [J]. 中国有色金属学报, 2009, 19(8): 1517-1523.

Guan L, Li Q. First-principles study of the optical properties of ZnO doped with Al, Ni [J]. Acta Phys Sin, 2009, 58(8): 5624-5631. (in Chinese)

关丽, 李强. Al和Ni共掺ZnO光学性质的第一性原理研究 [J]. 物理学报, 2009, 58(8): 5624-5631.

Hou Y Q, Zhang Y. Study on first principle of optical property of oxygen vacancy-doped anatase TiO2 [J]. Acta Optica Sinica, 2008, 28(7): 1347-1352. (in Chinese)

侯清玉, 张跃. 含氧空位锐钛矿TiO2光学性质的第一性原理研究 [J]. 光学学报, 2008, 28(7): 1347-1352.

von Oertzen G U, Jones R T, Gerson A R. Electronic and optical properties of Fe, Zn and Pb sulfides [J]. Phys Chem Minerals, 2005, 32(4): 255-268.

Martin R, Udo B. First-principle calculations of the thermodynamic mixing properties of arsenic incorporation into pyrite and marcasite [J]. Chem Geol, 2006, 225(3/4): 278-290.

Marc B, Maria A, John B, et al. Arsenic incorporation into FeS2 pyrite and its influence on dissolution: A DFT study [J]. Geochim Cosmochim Ac, 2007, 71(3): 624-630.

He K H, Yu F, Ji G F. Study of optical properties and electronic structure of V in ZnS by first principles [J]. Chinese Journal of High Pressure Physics, 2006, 20(1): 56-59. (in Chinese)

何开华, 余飞, 姬广富. 第一性原理研究ZnS掺V的光学性质和电子结构 [J]. 高压物理学报, 2006, 20(1): 56-59.

Xiao Q, Qiu G Z. Computational simulation to mechanical activation of pyrite (Ⅰ)-Relation of structural strain to chemistry reaction activity [J]. The Chinese Journal of Nonferrous Metals, 2001, 11(5): 900-904. (in Chinese)

肖奇, 邱冠周. 黄铁矿机械化学的计算模拟(Ⅰ)--晶格畸变与化学反应活性的关系 [J]. 中国有色金属学报, 2001, 11(5): 900-904.

Li S Z, Liu J C. First-principles calculation of ZnS doped with Mn or Fe [J]. Chinese Journal of High Pressure Physics, 2010, 24(6): 449-454. (in Chinese)

李胜旨, 刘锦超. Mn、Fe掺杂ZnS的第一性原理计算 [J]. 高压物理学报, 2010, 24(6): 449-454.

Hao J H, Wu Z Q. First principles calculation of SiO2 at high pressures [J]. Chinese Journal of High Pressure Physics, 2010, 24(4): 260-266. (in Chinese)

郝军华, 吴志强. 高压下SiO2的第一性原理计算 [J]. 高压物理学报, 2010, 24(4): 260-266.

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