应变调控单层氧化锌能带结构的第一性原理研究

doi:10.3866/PKU.WHXB201506301

Abstract

Abstract:

The effect of strain on the band structure of the ZnO monolayer has been investigated by firstprinciples calculations based on density functional theory. The results reveal that the band structure of the ZnO monolayer presents different dependences on three types of strain. The band gap linearly and steeply varies under uniaxial zigzag compressive strain and armchair tensile strain, while it shows nonlinear dependence on the other types of strain. Therefore, uniaxial zigzag compressive strain and armchair tensile strain should be the most effective to tune the band gap. This work has significant implications for application of strain to tune the optical and catalytic properties of ZnO nanofilms.

Key words: ZnO, Strain, Band structure, First-principles calculation

Zhi-Gang. WANG,Xiang-Ming. ZENG,Yang. ZHANG,Rao. HUANG,Yu-Hua. WEN. First-Principles Study of Effect of Strain on the Band Structure of ZnO Monolayer[J]. Acta Phys. -Chim. Sin. 2015, 31(9), 1677-1682. doi: 10.3866/PKU.WHXB201506301

References

1	Wang Z. L. ZnO Bulk, Thin Films and Nanostructures; Elsevier: Oxford 2006.
2	Schmidt-Mende L. ; MacManus-Driscoll J. L. Mater. Today 2007, 10 (5), 40.
3	Wang D. L. ; Ruan Y. F. ; Zhang L. C. ; Yang H. B. Acta Phys. -Chim. Sin 2010, 26, 3369.
3	王丹丽; 阮永丰; 张灵翠; 杨红波. 物理化学学报, 2010, 26, 3369.
4	Li X. Q. ; Fan Q. F. ; Li G. L. ; Huang Y. H. ; Gao Z. ; Fan X. M. ; Zhang C. L. ; Zhou Z. W. Acta Phys. -Chim. Sin 2015, 31, 783.
4	李湘奇; 范庆飞; 李广立; 黄瑶翰; 高照; 范希梅; 张朝良; 周祚万. 物理化学学报, 2015, 31, 783.
5	Freeman C. L. ; Claeyssens F. ; Allan N. L. ; Harding J. H. Phys. Rev. Lett 2006, 96, 066102.
6	Tusche C. ; Meyerheim H. L. ; Kirschner J. Phys. Rev. Lett 2007, 99, 026102.
7	Weirrum G. ; Barcaro G. ; Fortunelli F. ; Weber F. ; Schennech R. ; Surnev S. ; Netzer F. J. Phys. Chem. C 2010, 114, 15432.
8	Topsakal M. ; Cahangirov S. ; Bekaroglu E. ; Ciraci S. Phys. Rev. B 2009, 80, 235119.
9	Tu Z. C. J. Comput. Theor. Nanos 2010, 7, 1182.
10	Kang J. ; Zhang Y. ; Wen Y. H. ; Zheng J. C. ; Zhu Z. Z. Phys. Lett. A 2010, 374, 1054.
11	Zheng F. B. ; Zhang C. W. ; Wang P. J. ; Luan H. X. Curr. Appl. Phys 2013, 13, 799.
12	Qin G. P. ; Wang X. Q. ; Zheng J. ; Kong C. Y. ; Zeng B. Comp. Mater. Sci 2014, 81, 259.
13	Kan E. J. ; Xiang H. J. ; Wu F. ; Tian C. ; Lee C. ; Yang J. L. ; Whangbo M. H. Appl. Phys. Lett 2010, 97, 122503.
14	Si H. ; Pan B. C. J. Appl. Phys 2010, 107, 094313.
15	Zhang Y. ; Wen Y. H. ; Zheng J. C. ; Zhu Z. Z. Appl. Phys. Lett 2009, 94, 113114.
16	Zhang Y. ; Wen Y. H. ; Zheng J. C. ; Zhu Z. Z. Phys. Lett. A 2010, 374, 2846.
17	Behera H. ; Mukhopadhyay G. Phys. Lett. A 2012, 376, 3287.
18	Kresse G. ; Hafner J. Phys. Rev. B 1993, 47, 558.
19	Kresse G. ; Furthmuller J. Phys. Rev. B 1996, 54, 10304.
20	Blochl P. E. Phys. Rev. B 1994, 50, 17953.
21	Kresse G. ; Joubert D. Phys. Rev. B 1999, 59, 1758.
22	Perdew J. P. ; Chevary J. A. Phys. Rev. B 1992, 46, 6671.
23	Perdew J. P. ; Burke K. ; Ernzerhof M. Phys. Rev. Lett 1996, 77, 3865.
24	Monkhorst H. J. ; Pack J. D. Phys. Rev. B 1976, 13, 5188.
25	Gui G. ; Li J. ; Zhong J. Phys. Rev. B 2008, 78, 075435..
26	Zhang C. ; Sarkar A. D. ; Zhang R. Q. J. Phys. Chem. C 2011, 115, 23682.
27	Wong J. H. ; Wu B. R. ; Lin M. F. J. Phys. Chem. C 2012, 116, 8271.
28	Zheng F. B. ; Zhang C. W. ; Wang P. J. ; Luan H. X. J. Appl. Phys 2012, 111, 044329.
29	Wang Z. G. ; Zhang Y. ; Wen Y. H. ; Zhu Z. Z. Acta Phys. Sin 2010, 59, 2051.
29	汪志刚; 张杨; 文玉华; 朱梓忠. 物理学报, 2010, 59, 2051.
30	Yang S. ; Prendergast D. ; Neaton J. B. Appl. Phys. Lett 2011, 98, 152108.
31	Yadav S. K. ; Ramprasad R. Appl. Phys. Lett 2012, 100, 241903.
32	Chris G. ; Van de Walle R. M. Phys. Rev. Lett 1986, 62, 2028.
33	Bhattacharya A. ; Bhattacharya S. ; Das G. P. Phys. Rev. B 2011, 84, 075454.

[1]	Qilong Feng, Chongzhi Zhu, Guan Sheng, Tulai Sun, Yonghe Li, Yihan Zhu. Four-Dimensional Scanning Transmission Electron Microscopy: From Material Microstructures to Physicochemical Properties [J]. Acta Phys. -Chim. Sin., 2023, 39(3): 2210017-0.
[2]	Jing Kong, Jingui Zhang, Sufen Zhang, Juqun Xi, Ming Shen. Performance Improvement and Antibacterial Mechanism of BiOI/ZnO Nanocomposites as Antibacterial Agent under Visible Light [J]. Acta Phys. -Chim. Sin., 2023, 39(12): 2212039-.
[3]	Mingliang Wu, Yehui Zhang, Zhanzhao Fu, Zhiyang Lyu, Qiang Li, Jinlan Wang. Structure-Activity Relationship of Atomic-Scale Cobalt-Based N-C Catalysts in the Oxygen Evolution Reaction [J]. Acta Phys. -Chim. Sin., 2023, 39(1): 2207007-0.
[4]	Gaowei Han, Feiyan Xu, Bei Cheng, Youji Li, Jiaguo Yu, Liuyang Zhang. Enhanced Photocatalytic H₂O₂ Production over Inverse Opal ZnO@Polydopamine S-Scheme Heterojunctions [J]. Acta Phys. -Chim. Sin., 2022, 38(7): 2112037-.
[5]	Ying Liu, Xiaofang Liu, Lin Xia, Chaojie Huang, Zhaoxuan Wu, Hui Wang, Yuhan Sun. Methanol Synthesis by CO_x Hydrogenation over Cu/ZnO/Al₂O₃ Catalyst via Hydrotalcite-Like Precursors: the Role of CO in the Reactant Mixture [J]. Acta Phys. -Chim. Sin., 2022, 38(3): 2002017-.
[6]	Congming Li, Kuo Chen, Xiaoyue Wang, Nan Xue, Hengquan Yang. Understanding the Role of Cu/ZnO Interaction in CO₂ Hydrogenation to Methanol [J]. Acta Phys. -Chim. Sin., 2021, 37(5): 2009101-.
[7]	Yawen Li, Guangren Na, Shulin Luo, Xin He, Lijun Zhang. Structural, Thermodynamical and Electronic Properties of All-Inorganic Lead Halide Perovskites [J]. Acta Phys. -Chim. Sin., 2021, 37(4): 2007015-.
[8]	Yiqing Wang,Shaohua Shen. Progress and Prospects of Non-Metal Doped Graphitic Carbon Nitride for Improved Photocatalytic Performances [J]. Acta Physico-Chimica Sinica, 2020, 36(3): 1905080-.
[9]	Hanlin Lyu, Bing Hu, Guoliang Liu, Xinlin Hong, Lin Zhuang. Inverse Decoration of ZnO on Small-Sized Cu/Sio₂ with Controllable Cu-ZnO Interaction for CO₂ Hydrogenation to Produce Methanol [J]. Acta Physico-Chimica Sinica, 2020, 36(11): 1911008-.
[10]	Yingjie FENG, Jinping WANG, Lili LIU, Xidong WANG. Self-Conversion from ZnO Nanorod Arrays to Tubular Structures and Their Applications in Nanoencapsulated Phase-Change Materials [J]. Acta Physico-Chimica Sinica, 2019, 35(6): 644-650.
[11]	Miao TAN,Lei ZHANG,Wanzhen LIANG. Theoretical Study on Intrinsic Structures and Properties of vdW Heterostructures of Transition Metal Dichalcogenides (WX₂) and Effect of Strains [J]. Acta Physico-Chimica Sinica, 2019, 35(4): 385-393.
[12]	Yazhi YIN,Bing HU,Guoliang LIU,Xiaohai ZHOU,Xinlin HONG. ZnO@ZIF-8 Core-Shell Structure as Host for Highly Selective and Stable Pd/ZnO Catalysts for Hydrogenation of CO₂ to Methanol [J]. Acta Phys. -Chim. Sin., 2019, 35(3): 327-336.
[13]	Yanfang LIU,Bing HU,Yazhi YIN,Guoliang LIU,Xinlin HONG. One-Pot Surfactant-Free Synthesis of Transition Metal/ZnO Nanocomposites for Catalytic Hydrogenation of CO₂ to Methanol [J]. Acta Phys. -Chim. Sin., 2019, 35(2): 223-229.
[14]	Mingyue WANG,Shijing TAN,Xuefeng CUI,Bing WANG. Introducing Strain in Anatase TiO₂(001) Films by Epitaxial Growth [J]. Acta Physico-Chimica Sinica, 2019, 35(12): 1412-1421.
[15]	Paul W. AYERS,Mel LEVY. Levy Constrained Search in Fock Space: An Alternative Approach to Noninteger Electron Number [J]. Acta Phys. -Chim. Sin., 2018, 34(6): 625-630.

First-Principles Study of Effect of Strain on the Band Structure of ZnO Monolayer

RichHTML

PDF

Like

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Metrics

Recommended 0