ZnO氧缺陷的电子结构和光学性质

doi:10.3866/PKU.WHXB20110324

物理化学学报 >> 2011, Vol. 27 >> Issue (04): 846-850.doi: 10.3866/PKU.WHXB20110324

ZnO氧缺陷的电子结构和光学性质

成丽¹, 张子英^1,2,3, 邵建新¹

1. 石河子大学师范学院物理系, 生态物理重点实验室, 新疆石河子832003;
2. 复旦大学材料科学系, 上海 200433;
3. 新疆凝聚态相变与微结构实验室, 新疆伊宁 835000

收稿日期:2010-11-09 修回日期:2010-12-21 发布日期:2011-03-29
通讯作者: 张子英 E-mail:zzying25@yahoo.cn
基金资助:
国家自然科学基金(61065006)和新疆凝聚态相变与微结构实验室开放课题(XJDX0912-2010-06)资助项目

Electronic Structures and Optical Properties of the O Vacancy in ZnO

CHENG Li¹, ZHANG Zi-Ying^1,2,3, SHAO Jian-Xin¹

1. Key Laboratory of Ecophysics, Department of Physics, Normal College, Shihezi University, Shihezi 832003, The Xinjiang Uygur Autonomous Region, P. R. China;
2. Department of Materials Science, Fudan University, Shanghai 200433, P. R. China;
3. Key Laboratory of Phase Transitions and Microstructures of Condensed Matters in Xinjiang, Yining 835000, The Xinjiang Uygur Autonomous Region, P. R. China

Received:2010-11-09 Revised:2010-12-21 Published:2011-03-29
Contact: ZHANG Zi-Ying E-mail:zzying25@yahoo.cn
Supported by:
The project was supported by the National Natural Science Foundation of China (61065006) and the Open Project of Xinjiang Laboratory of Phase Transitions and Microstructures of Condensed Matters, China (XJDX0912-2010-06).

摘要/Abstract

摘要：

采用基于密度泛函理论的平面波超软赝势方法对ZnO_0.875的电子结构和光学性质进行了计算. 用第一性原理对含氧空位的ZnO晶体进行了结构优化处理, 计算了完整的和含氧空位的ZnO晶体的电子态密度. 结合精确计算的电子态密度分析了带间跃迁占主导地位的ZnO_0.875 材料的介电函数、吸收系数、折射系数、湮灭系数和反射系数, 并对光学性质和极化之间的联系做了详细讨论. 结果表明ZnO_0.875晶体是单轴晶体, 并且在低能区域存在因氧缺陷而造成的一些特性. 我们的研究结果为ZnO的发光特性提供新的视野, 同时为ZnO的光电子材料的设计和应用提供理论基础.

关键词: 密度泛函理论, 电子结构, 光学性质, 氧缺陷

Abstract:

The electronic structures and optical properties of ZnO_0.875 were calculated by the ultra-soft pseudo-potential plane wave (pp-pw) method based on density functional theory. The crystal structure of ZnO with oxygen vacancies was optimized using first-principles. The electronic-state densities in pure ZnO and ZnO_0.875 were then calculated. The dielectric functions, absorption spectrum, refractive index, extinction coefficient, and reflectivity of ZnO_0.875 dominated by electron inter-band transitions were analyzed in terms of the precisely calculated density of state and the polarization dependencies of the optical properties were discussed in detail. Results indicate that the ZnO_0.875 crystal is a uniaxial crystal and exhibits some features in the low energy region, which are caused by the O vacancy. Our results provide new insights into the study of the luminescent behavior of ZnO and offer theoretical data for the design and application of ZnO optoelectronic materials.

Key words: Density functional theory, Electronic structure, Optical property, O vacancy

MSC2000:

O641

成丽, 张子英, 邵建新. ZnO氧缺陷的电子结构和光学性质[J]. 物理化学学报, 2011, 27(04): 846-850.

CHENG Li, ZHANG Zi-Ying, SHAO Jian-Xin. Electronic Structures and Optical Properties of the O Vacancy in ZnO[J]. Acta Phys. -Chim. Sin., 2011, 27(04): 846-850.

参考文献

(1) Rebien, M.; Henrion, W.; Bär, M.; Fischer, C. H. Appl. Phys. Lett. 2002, 80, 3518.
(2) Huang, M. H.; Mao, S.; Feick, H.; Yan, H.; Wu, Y.; Kind, H.; Weber, E.; Russo, R.; Yang, P. Science 2001, 292, 1897.
(3) Pan, Z. W.; Dai, Z. R.; Wang, Z. L. Science 2001, 291, 1947.
(4) Lambrecht, W. R. L.; Rodina, A. V.; Limpijumnong, S.; Segall, B.; Meyer, B. K. Phys. Rev. B 2002, 65, 075207.
(5) Xiong, Z. H.; Jiang, F. H. J. Phys. Chem. Solids 2007, 68, 1500.
(6) Mounkachi, O.; Benyoussef, A.; El Kenz, A.; Saidi, E. H.; Hlil, E. K. J. Magn. Magn. Mater. 2008, 320, 2760.
(7) Chang, G. S.; Kurmaev, E. Z.; Boukhvalov, W.; Finkelstein, L. D.; Colis, S.; Pedersen, T. M.; Moewes, A.; Dinia, A. Phys. Rev. B 2007, 75, 195215.
(8) Sun, Y. M.; Wang, H. Z. Physica B 2003, 325, 157.
(9) Kasai, P. H. Phys. Rev. 1963, 130, 989.
(10) Kröger, F. A.; Vink, H. J. J. Chem. Phys. 1954, 22, 250.
(11) Prosanov, I. Y.; Politov, A. A. Inorg. Mater. 1995, 31, 663.
(12) Hahn, D.; Nink, R. Physik Cond. Mater. 1965, 3, 311.
(13) Liu, M.; Kitai, A. H.; Mascher, P. J. Lumin. 1992, 54, 35.
(14) Bylander, E. G. J. Appl. Phys. 1978, 49, 1188.
(15) Dingle, R. Phys. Rev. Lett. 1969, 23, 579.
(16) Payne, M. C.; Teter, M. P.; Allan, D. C.; Arias, T. A.; Joannopoulos, J. D. Rev. Mod. Phys. 1992, 64, 1045.
(17) Segall, M. D.; Lindan, P. J. D.; Probert, M. J.; Pickard, C. J.; Hasnip, P. J.; Clark, S. J.; Payne, M. C. J. Phys. Condens. Matter 2002, 14, 2717.
(18) Ghosez, P.; Desquesnes, D.; Gonze, X.; Rabe, K. M. AIP Conf. Proc. 2000, 535, 102.
(19) Saha, S.; Sinha, T. P. Phys. Rev. B 2000, 62, 8828.
(20) Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188.
(21) Ambrosch-Draxl, C.; Sofo, J. O. Comput. Phys. Commun. 2006, 175, 1.
(22) Zhang, Z. Y.; Yang, D. L.; Liu, Y. H.; Cao, H. B.; Shao, J. X.; Jing, Q. Acta Phys. -Chim. Sin. 2009, 25, 1731.
[张子英, 杨德林, 刘云虎, 曹海滨, 邵建新, 井群. 物理化学学报, 2009, 25, 1731.]
(23) Cai, M. Q.; Yin, Z.; Zhang, M. S. Appl. Phys. Lett. 2003, 83, 2805.
(24) Kohan, A. F.; Ceder, G.; Morgan, D.; Van de Walle, C. G. Phys. Rev. B 2000, 61, 15019.
(25) Decremps, F.; Datchi, F.; Saitta, A. M.; Polian, A. Phys. Rev. B 2003, 68, 104101.
(26) John, L. F. Phys. Rev. B 1973, 7, 3810.
(27) Li, H. X.; Wang, R. H.; Guo, C. H.; Zhang, H. Mater. Sci. Eng. B 2003, 103, 285.
(28) De Almeida, J. S.; Ahuja, R. Phys. Rev. B 2006, 73, 165102.

[1]	李亚文, 那广仁, 罗树林, 贺欣, 张立军. 全无机卤化铅钙钛矿的结构、热力学稳定性和电子性质[J]. 物理化学学报, 2021, 37(4): 2007015 -0 .
[2]	王云飞, 刘建华, 于美, 钟锦岩, 周琪森, 邱俊明, 张晓亮. SnO₂表面卤化提高钙钛矿太阳能电池光伏性能[J]. 物理化学学报, 2021, 37(3): 2006030 -0 .
[3]	张赛, 张铭凯, 瞿永泉. 二氧化铈表面构建固体“受阻”Lewis酸碱对用于小分子活化[J]. 物理化学学报, 2020, 36(9): 1911050 -0 .
[4]	李诗涵,赵侦超,李世坤,邢友东,张维萍. DFT计算结合固体NMR研究富铝SSZ-13的铝分布和Brønsted酸性[J]. 物理化学学报, 2020, 36(4): 1903021 -0 .
[5]	王亦清,沈少华. 非金属掺杂石墨相氮化碳光催化的研究进展与展望[J]. 物理化学学报, 2020, 36(3): 1905080 -0 .
[6]	肖雪珠, 曹小芳, 赵东波, 荣春英, 刘述斌. 运用概念密度泛函理论和信息论方法定量描述胺类分子的分子碱度[J]. 物理化学学报, 2020, 36(11): 1906034 -0 .
[7]	黄智超,戴亚中,温晓杰,刘丹,林宇轩,徐珍,裴坚,吴凯. Au(111)表面Verdazyl自由基的构象转换[J]. 物理化学学报, 2020, 36(1): 1907043 -0 .
[8]	王丹,丁迅雷,廖珩璐,戴佳钰. 单个金或银原子掺杂的氧化钒团簇上的甲烷活化反应[J]. 物理化学学报, 2019, 35(9): 1005 -1013 .
[9]	陈强,姜利学,李海方,陈娇娇,赵艳霞,何圣贵. 钒硼双原子阳离子活化甲烷研究[J]. 物理化学学报, 2019, 35(9): 1014 -1020 .
[10]	韩萌茹,周亚男,周旋,储伟. 通过g-C₃N₄担载MNi₁₂ (Fe, Co, Cu, Zn)纳米团簇调节甲烷化[J]. 物理化学学报, 2019, 35(8): 850 -857 .
[11]	赵越,崔佳桐,胡继闯,马嘉璧. VO_1-4⁺阳离子与n-C_mH_2m+2 (m = 3, 5, 7)烷烃的反应性研究：氧含量和碳链长度的影响[J]. 物理化学学报, 2019, 35(5): 531 -538 .
[12]	毕富珍,郑晓,任志勇. 甲胺基-甲脒基混合钙钛矿的第一性原理研究[J]. 物理化学学报, 2019, 35(1): 69 -75 .
[13]	奚晋扬,中村悠马,赵天琦,王冬,帅志刚. 石墨炔与锡烯层状体系的形变势和电声耦合及载流子传输理论研究[J]. 物理化学学报, 2018, 34(9): 961 -976 .
[14]	许文武,高嶷. 巯基保护的中空金纳米球[J]. 物理化学学报, 2018, 34(7): 770 -775 .
[15]	谢安,王芝,吴荞宇,程丽萍,骆耿耿,孙頔. 夹心三明治结构的二十五核银硫簇合物[Ag₂₅(SC₆H₄Prⁱ)₁₈ (dppp)₆](CF₃SO₃)₇·CH₃CN：结构表征及光学性能[J]. 物理化学学报, 2018, 34(7): 776 -780 .

ZnO氧缺陷的电子结构和光学性质

Electronic Structures and Optical Properties of the O Vacancy in ZnO

PDF

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 15

Metrics

本文评价

推荐阅读 0