Citation: YUAN Jun-Hui, GAO Bo, WANG Wen, WANG Jia-Fu. First-Principles Calculations of the Electronic Structure and Optical Properties of Y-Cu Co-Doped ZnO[J]. Acta Physico-Chimica Sinica, ;2015, 31(7): 1302-1308. doi: 10.3866/PKU.WHXB201505081 shu

First-Principles Calculations of the Electronic Structure and Optical Properties of Y-Cu Co-Doped ZnO

1.
School of Science, Wuhan University of Technology, Wuhan 430070, P. R. China

Received Date: 8 January 2015
Available Online: 8 May 2015
Fund Project: 中央高校基本科研业务费专项资金(2014-zy-164)资助项目 (2014-zy-164)

Using the pseudo-potential plane-wave based on the density functional theory (DFT), the electronic structures and optical properties of intrinsic ZnO, Y-, Cu-, and Y-Cu co-doped ZnO were studied. The results show that the conductivity of ZnO can be improved by Y and Cu doping because of the increase in carrier concentration under the order of magnitude of the doping concentration in this paper. Y-Cu co-doping leads to degeneration and makes ZnO metallic. Y-doped ZnO can show enhanced light absorption in the ultraviolet region, while doping with Cu enhances absorption in the visible and near ultraviolet regions. Y-Cu co-doping greatly increases the absorption of visible and near ultraviolet regions owing to the synergistic effect between Y ions and Cu ions, which can be exploited to fabricate the opto-electronic devices.
- Y-Cu co-doped ZnO,
- First principles,
- Electronic structure,
- Optical property
1. [1]
  
  (1) Ryu, Y. R.; Zhu, S.; Budai, J. D.; Chandrasekhar, H. R.; Miceli, P. F.; White, H.W. J. Appl. Phys. 2000, 88, 201. doi: 10.1063/1.373643
2. [2]
  (2) Zhou, Z.; Komori, T.; Ayukawa, T.; Yukawa, H.; Morinaga, M.; Koizumi, A.; Takeda, Y. Appl. Phys. Lett. 2005, 87, 091109. doi: 10.1063/1.2035867
3. [3]
  (3) Lang, J.; Han, Q.; Yang, J.; Li, C. J. Appl. Phys. 2010, 107, 074302. doi: 10.1063/1.3318613
4. [4]
  (4) Tang, Z. K.; Wong, G. K. L.; Yu, P. Appl. Phys. Lett. 1998, 72, 3270. doi: 10.1063/1.121620
5. [5]
  (5) Shen, L.; Wu, R. Q.; Pan, H.; Peng, G.W.; Yang, M.; Sha, Z. D.; Feng, Y. P. Phys. Rev. B 2008, 78, 073306. doi: 10.1103/PhysRevB.78.073306
6. [6]
  (6) Perkins, C. L.; Lee, S. H.; Li, X. N.; Asher, S. E.; Coutts, T. J. J. Appl. Phys. 2005, 97, 034907. doi: 10.1063/1.1847728
7. [7]
  (7) Xia. C. H.; Zhou, M.; Han, X. Y.; Yin, P. F. Mater. Rev. 2011, 25, 11.
8. [8]
  (8) Zhang, F. C.; Zhang, W. H.; Dong, J. T.; Zhang, Z. Y. Acta Phys. -Chim. Sin. 2011, 27 (10), 2326. [张富春, 张威虎, 董军堂, 张志勇. 物理化学学报, 2011, 27 (10), 2326.] doi: 10.3866/PKU.WHXB20111016
9. [9]
  (9) Li, H. L.; Zhang, Z.; Lu, Y. B.; Huang, J. Z.; Zhang, Y.; Liu, R. X. Acta Phys. Sin. 2013, 62, 047101. [李泓霖, 张仲, 吕英波, 黄金昭, 张英, 刘如喜. 物理学报, 2013, 62, 047101.]
10. [10]
  (10) Yu, C. L.; Yang, K.; Yu, J. C.; Peng, P.; Cao, F. F.; Li, X.; Zhou, X. C. Acta Phys. -Chim. Sin. 2011, 27 (2), 505. [余长林, 杨凯, 余济美, 彭鹏, 操芳芳, 李鑫, 周晓春. 物理化学学报, 2011, 27 (2), 505.] doi: 10.3866/PKU.WHXB20110230
11. [11]
  (11) Heo, S.; Sharma, S. K.; Lee, S.; Lee, Y.; Kim, C. M.; Lee, B.; Lee, H.; Kim, D. Y. Thin Solid Films 2014, 558, 27. doi: 10.1016/j.tsf.2014.02.025
12. [12]
  (12) Zheng, J. H.; Song, J. L.; Jiang, Q.; Lian, J. S. Appl. Surf. Sci. 2012, 258, 6735. doi: 10.1016/j.apsusc.2012.03.010
13. [13]
  (13) Hammad, T. M.; Salem, J. K.; Harrison, R. G. ACS Nano 2009, 4, 225.
14. [14]
  (14) Atriabak, I.; Bueno, L. A.; Garcia, G. A. J. Mol. Catal. A: Chem. 2009, 300, 103. doi: 10.1016/j.molcata.2008.10.043
15. [15]
  (15) Xia, C. H.; Wang, F.; Hu, C. L. J. Alloy. Compd. 2014, 589, 604. doi: 10.1016/j.jallcom.2013.11.066
16. [16]
  (16) Zhang, Z.; Yi, J. B.; Ding, J.; Wong, L. M.; Seng, H. L.; Wang, S. J.; Tao, J. G.; Li, G. P.; Xing, G. Z.; Sum, T. C.; Huan, C. H. A.; Wu, T. J. Phys. Chem. C 2008, 112, 9579. doi: 10.1021/jp710837h
17. [17]
  (17) Caglar, M.; Yakuphanoglu, F. Appl. Surf. Sci. 2012, 258, 3039. doi: 10.1016/j.apsusc.2011.11.033
18. [18]
  (18) Anandan, S.; Muthukumaran, S.; Ashokkumar, M. Superlattice Microstruct. 2014, 74, 247. doi: 10.1016/j.spmi.2014.07.008
19. [19]
  (19) Hohenberg, P.; Kohn, W. Phys. Rev. B 1964, 136, 864.
20. [20]
  (20) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865. doi: 10.1103/PhysRevLett.77.3865
21. [21]
  (21) He, J. F.; Zheng, S. K.; Zhou, P. L.; Shi, R. Q.; Yan, X. B. Acta Phys. Sin. 2014, 63, 046301. [何静芳, 郑树凯, 周鹏力, 史茹倩, 闫小兵. 物理学报, 2014, 63, 046301.]
22. [22]
  (22) Cheng, L.; Zhang, Z. Y.; Shao, J. X. Acta Phys. -Chim. Sin. 2011, 27 (4), 846. [成丽, 张子英, 邵建新. 物理化学学报, 2011, 27 (4), 846.] doi: 10.3866/PKU.WHXB20110324
23. [23]
  (23) Zhang, X. D.; Guo, M. L.; Li, W. X.; Liu, C. L. J. Appl. Phys. 2008, 103, 063721. doi: 10.1063/1.2901033
24. [24]
  (24) Anandan, S.; Muthukumaran, S. Opt. Mater. 2013, 35, 2241. doi: 10.1016/j.optmat.2013.06.009
25. [25]
  (25) Ma, S. Y.; Mao, L. M.; Ma, H.; Shi, X. F.; Zhou, T. T.; Ding, J. J. J. Northweat Normal Univ. 2010, 46, 37. [马书懿, 毛雷鸣, 马慧, 史新福, 周婷婷, 丁继军. 西北师范大学学报, 2010, 46, 37.]
1. [1]
  Ximeng CHI , Jianwei WEI , Yunyun WANG , Wenxin DENG , Jiayi DAI , Xu ZHOU . First-principles study of the electronic structure and optical properties of Au and I doped-inorganic lead-free double perovskite Cs₂NaBiCl₆. Chinese Journal of Inorganic Chemistry, 2025, 41(7): 1371-1379. doi: 10.11862/CJIC.20240401
2. [2]
  Fuhong WAN , Zhaosheng LI , Jian CUI , Xin SU , Yi′neng HUANG . First-principles study of the cation size effect on birefringence in K₃RE(VO₄)₂ (RE=Sc, Y, La, Lu). Chinese Journal of Inorganic Chemistry, 2026, 42(8): 1658-1668. doi: 10.11862/CJIC.20260009
3. [3]
  Xin XIONG , Qian CHEN , Quan XIE . First principles study of the photoelectric properties and magnetism of La and Yb doped AlN. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1519-1527. doi: 10.11862/CJIC.20240064
4. [4]
  Yanbo LIU , Jiadong LIU , Qing XIONG , Wutong ZHANG , Zhaosheng ZHANG . First-principles study on the optoelectronic properties and defect characteristics of CeBN₃ (B=Ta, Nb). Chinese Journal of Inorganic Chemistry, 2026, 42(6): 1155-1163. doi: 10.11862/CJIC.20260018
5. [5]
  Mingbao Liu , Tian Zhang , Heng Liu , Baoyue Cao , Chengfang Qiao . ds区元素电子结构赋予的特殊物理化学性质及生理作用. University Chemistry, 2026, 41(8): 176-193. doi: 10.12461/PKU.DXHX202507120
6. [6]
  Linfeng Xiao , Wanlu Ren , Shishi Shen , Mengshan Chen , Runhua Liao , Yingtang Zhou , Xibao Li . Enhancing Photocatalytic Hydrogen Evolution through Electronic Structure and Wettability Adjustment of ZnIn₂S₄/Bi₂O₃ S-Scheme Heterojunction. Acta Physico-Chimica Sinica, 2024, 40(8): 2308036-0. doi: 10.3866/PKU.WHXB202308036
7. [7]
  Shenhao QIU , Qingquan XIAO , Huazhu TANG , Quan XIE . First-principles study on electronic structure, optical and magnetic properties of rare earth elements X (X=Sc, Y, La, Ce, Eu) doped with two-dimensional GaSe. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2250-2258. doi: 10.11862/CJIC.20240104
8. [8]
  Zhenming Xu , Mingbo Zheng , Zhenhui Liu , Duo Chen , Qingsheng Liu . Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO₄ Cathode Material for Lithium-Ion Batteries. University Chemistry, 2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022
9. [9]
  Cheng PENG , Jianwei WEI , Yating CHEN , Nan HU , Hui ZENG . First principles investigation about interference effects of electronic and optical properties of inorganic and lead-free perovskite Cs₃Bi₂X₉ (X=Cl, Br, I). Chinese Journal of Inorganic Chemistry, 2024, 40(3): 555-560. doi: 10.11862/CJIC.20230282
10. [10]
  Zhihao HE , Jiafu DING , Yunjie WANG , Xin SU . First-principles study on the structure-property relationship of AlX and InX (X=N, P, As, Sb). Chinese Journal of Inorganic Chemistry, 2025, 41(5): 1007-1019. doi: 10.11862/CJIC.20240390
11. [11]
  Shiqian WEI , Xinyu TIAN , Hong LIU , Maoxia CHEN , Fan TANG , Qiang FAN , Weifeng FAN , Yu HU . Oxygen reduction reaction/oxygen evolution reaction catalytic performances of different active sites on nitrogen-doped graphene loaded with iron single atoms. Chinese Journal of Inorganic Chemistry, 2025, 41(9): 1776-1788. doi: 10.11862/CJIC.20250102
12. [12]
  Junqing WEN , Ruoqi WANG , Jianmin ZHANG . Regulation of photocatalytic hydrogen production performance in GaN/ZnO heterojunction through doping with Li and Au. Chinese Journal of Inorganic Chemistry, 2025, 41(5): 923-938. doi: 10.11862/CJIC.20240243
13. [13]
  Xincan Zhou , Xueyao Wang , Xiaokang Chen , Di Lan , Yuting Gao , Xiaoxia Wang , Daohao Li , Shuchao Zhang , Lijie Zhang , Guanglei Wu . Charge redistribution on Pd mediated by electronically asymmetric carbon for boosting ethanol oxidation. Acta Physico-Chimica Sinica, 2026, 42(7): 100287-0. doi: 10.1016/j.actphy.2026.100287
14. [14]
  Jia Zhou , Huaying Zhong . Experimental Design of Computational Materials Science Combined with Machine Learning. University Chemistry, 2025, 40(3): 171-177. doi: 10.12461/PKU.DXHX202406004
15. [15]
  Haiyu Zhu , Zhuoqun Wen , Wen Xiong , Xingzhan Wei , Zhi Wang . 二维半金属/硅异质结中肖特基势垒高度的准确高效预测. Acta Physico-Chimica Sinica, 2025, 41(7): 100078-0. doi: 10.1016/j.actphy.2025.100078
16. [16]
  Shu'e Song , Xiaokui Wang , Yongmei Liu , Wanchun Zhu , Hong Yuan , Fuping Tian , Yunshan Bai , Yunchao Li , Li Wang , Zhongyun Wu , Yuan Chun , Jianrong Zhang , Shuyong Zhang . Suggestions on Operating Specifications of Physical Chemistry Experiment: Measurement of Viscosity, Density and Optical Properties. University Chemistry, 2025, 40(5): 148-156. doi: 10.12461/PKU.DXHX202503026
17. [17]
  Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N₄ site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
18. [18]
  Huiwei Ding , Bo Peng , Zhihao Wang , Qiaofeng Han . Advances in Metal or Nonmetal Modification of Bismuth-Based Photocatalysts. Acta Physico-Chimica Sinica, 2024, 40(4): 2305048-0. doi: 10.3866/PKU.WHXB202305048
19. [19]
  Jin CHANG . Supercapacitor performance and first-principles calculation study of Co-doping Ni(OH)₂. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1697-1707. doi: 10.11862/CJIC.20240108
20. [20]
  Yaping Li , Sai An , Aiqing Cao , Shilong Li , Ming Lei . The Application of Molecular Simulation Software in Structural Chemistry Education: First-Principles Calculation of NiFe Layered Double Hydroxide. University Chemistry, 2025, 40(3): 160-170. doi: 10.12461/PKU.DXHX202405185

Get Citation

PDF

XML

Metrics

PDF Downloads(319)
Abstract views(1131)
HTML views(52)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142