Citation: GUO Lei, HU Ge, ZHENG Sheng-Tao. Defects Energetics, Electronic Structure and Optical Properties of Cu-Doping and Zn Vacancy Impurities in ZnSe[J]. Acta Physico-Chimica Sinica doi: 10.3866/PKU.WHXB20121083 shu

Defects Energetics, Electronic Structure and Optical Properties of Cu-Doping and Zn Vacancy Impurities in ZnSe

1.
College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, P. R. China

Received Date: 22 August 2012
Available Online: 8 October 2012
Fund Project: 中央高校基本科研业务费(CDJZR11220003)资助项目 (CDJZR11220003)

Based on first-principles within the density functional theory, the geometric structures of perfect zinc blend ZnSe, that with Zn vacancies (Zn_0.875Se) and Cu-doped ZnSe(Zn_0.875Cu_0.125Se) were optimized using the plane-wave ultrasoft pseudopotential method. The defect formation energy, band structure, density of states, mulliken charges, and optical spectra were calculated and discussed in detail. The results demonstrated that in Zn_0.875Se and Zn_0.875Cu_0.125Se systems, because of the introduction of the vacancy acceptor level or acceptor impurity level, the band gap is reduced, and the absorption peaks show a remarkable redshift. Cu doping into the ZnSe system was found to be relatively stable, while the monovacancy system was not.
- ZnSe,
- Vacancy defect,
- Cu doping,
- Electronic structure,
- Optical property,
- First-principles
1. [1]
  
  (1) Lakshmikumar, S. T.; Rastogi, A. C. Thin Solid Films 1995,259, 150. doi: 10.1016/0040-6090(94)06433-4
2. [2]
  (2) Yakimovich, V. N. J. Cryst. Growth 1999, 198, 975. doi: 10.1016/S0022-0248(98)01060-4
3. [3]
  (3) Philipose, U.; Yang, S.; Xu, T.; Ruda, H. E. Appl. Phys. Lett.2007, 90, 063103. doi: 10.1063/1.2457190
4. [4]
  (4) Colli, A.; Hofmann, S.; Ferrari, A. C.; Martelli, F.; Rubini, S.;Ducati, C.; Franciosi, A.; Robertson, J. Nanotechnology 2005,16, S139. doi: 10.1088/0957-4484/16/5/001
5. [5]
  (5) Zhu, Y.; Zhang, S. H.; Zhang, X. Y.; Hao, A. M.; Zhang, S. L.;Yang, F.; Yang, J. K.; Liu, R. P. Comp. Mater. Sci. 2011, 50,2745. doi: 10.1016/j.commatsci.2011.03.037
6. [6]
  (6) Desgardin, P.; Oila, J.; Saarinen, K.; Hautojarvi, P.; Tournie, E.;Faurie, J. P.; Corbel, C. Phys. Rev. B 2000, 62, 15711. doi: 10.1103/PhysRevB.62.15711
7. [7]
  (7) Gundel, S.; Faschinger,W. Phys. Rev. B 2002, 65, 035208. doi: 10.1103/PhysRevB.65.035208
8. [8]
  (8) Sanaka, K.; Pawlis, A.; Ladd, T. D.; Lischka, K.; Yamamoto, Y.Phys. Rev. Lett. 2009, 103, 053601. doi: 10.1103/PhysRevLett.103.053601
9. [9]
  (9) Jana, S.; Srivastava, B. B.; Acharya, S.; Santra, P. K. Chem. Commun. 2010, 46, 2853. doi: 10.1039/b925980e
10. [10]
  (10) Watkins, G. D. Phys. Rev. Lett. 1974, 33, 223. doi: 10.1103/PhysRevLett.33.223
11. [11]
  (11) Segall, M. D. J. Phys.: Condens. Matter 2002, 14, 2597.
12. [12]
  (12) 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.] doi: 10.3866/PKU.WHXB20090819
13. [13]
  (13) Feng, J.; Xiao, B.; Chen, J. C.; Zhou, C, T.; Du, Y. P.; Zhou, R.Solid State Commun. 2009, 149, 1569. doi: 10.1016/j.ssc.2009.05.042
14. [14]
  (14) He, K. H.; Yu, F.; Ji, G. F.; Yan, Q. L.; Zheng, S. K. Chin. J. High Pressure Phys. 2006, 20 (1), 57. [何开华, 余飞, 姬广富, 颜其礼, 郑澍奎. 高压物理学报, 2006, 20 (1), 57.]
15. [15]
  (15) Li, J. H.; Zeng, X. H.; Ji, Z. H.; Hu, Y. P.; Chen, B.; Fan, Y. P.Acta Phys. Sin. 2011, 60, 057101. [李建华, 曾祥华, 季正华,胡益培, 陈宝, 范玉佩. 物理学报, 2011, 60, 057101.]
16. [16]
  (16) Liu, C. Y.;Wang, T.; Zha, G. Q.; Gu, Z.; Jie,W. Q. J. Mater. Sci. Technol. 2012, 28, 373. doi: 10.1016/S1005-0302(12)60070-X
17. [17]
  (17) Fan, S.W.; Yao, K. L.; Liu, Z. L. Appl. Phys. Lett. 2009, 94,152506. doi: 10.1063/1.3120277
18. [18]
  (18) Shakir, M.; Kushwaha, S. K.; Maurya, K. K.;Bhagavannarayana, G.;Wahab, M. A. Solid State Commun.2009, 149, 2047. doi: 10.1016/j.ssc.2009.08.021
19. [19]
  (19) Han, D.;West, D.; Li, X. B.; Xie, S. Y.; Sun, H. B.; Zhang, S. B.Phys. Rev. B 2010, 82, 155132. doi: 10.1103/PhysRevB.82.155132
20. [20]
  (20) Reuter, K.; Stampfl, C.; Scheffler, M. In Handbook of Materials Modeling, Part A Methods; Springer: Berlin, 2005; pp 149-234.
21. [21]
  (21) Dean, J. A. Lange ' s Handbook of Chemistry, 14th ed.;McGraw-Hill: New York, 1992; p 686.
22. [22]
  (22) Gao, H. X.; Xia, J. B. J. Appl. Phys. 2012, 111, 093902. doi: 10.1063/1.4707888
23. [23]
  (23) Kwak, K.W.; Vanderbilt, D.; Kingsmith, R. D. Phys. Rev. B1995, 52, 11912. doi: 10.1103/PhysRevB.52.11912
24. [24]
  (24) Prete, P.; Lovergine, N.; Petroni, S.; Mele, G.; Mancini, A. M.;Vasapollo, G. Mater. Chem. Phys. 2000, 66, 253. doi: 10.1016/S0254-0584(00)00317-5
25. [25]
  (25) Laref, A.; Sekkal,W.; Laref, S.; Luo, S. J. J. Appl. Phys. 2008,104, 033103. doi: 10.1063/1.2961311
26. [26]
  (26) Muscat, J.; Harrison, N. M. Phys. Rev. B 1999, 59, 15457. doi: 10.1103/PhysRevB.59.15457
27. [27]
  (27) Wei, S. H.; Zunger, A. Phys. Rev. B 1988, 37, 8958. doi: 10.1103/PhysRevB.37.8958
28. [28]
  (28) Yan, H. Y.; Li, Y. Q.; Guo, Y. R.; Song, Q. G.; Chen, Y. F.Physica B 2011, 406, 545. doi: 10.1016/j.physb.2010.11.035
29. [29]
  (29) Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833. doi: 10.1063/1.1740588
30. [30]
  (30) Segall, M. D.; Shah, R.; Pickard, C. J.; Payne, M. C. Phys. Rev. B 1996, 54, 16317. doi: 10.1103/PhysRevB.54.16317
1. [1]
  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, doi: 10.3866/PKU.DXHX202307022
2. [2]
  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, doi: 10.11862/CJIC.20240064
3. [3]
  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, doi: 10.12461/PKU.DXHX202503026
4. [4]
  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, doi: 10.11862/CJIC.20240104
5. [5]
  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, doi: 10.11862/CJIC.20240390
6. [6]
  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, doi: 10.11862/CJIC.20240243
7. [7]
  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, doi: 10.11862/CJIC.20240302
8. [8]
  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, doi: 10.11862/CJIC.20230282
9. [9]
  Peng ZHOU , Xiao CAI , Qingxiang MA , Xu LIU . Effects of Cu doping on the structure and optical properties of Au₁₁(dppf)₄Cl₂ nanocluster. Chinese Journal of Inorganic Chemistry, doi: 10.11862/CJIC.20240047
10. [10]
  Jin CHANG . Supercapacitor performance and first-principles calculation study of Co-doping Ni(OH)₂. Chinese Journal of Inorganic Chemistry, doi: 10.11862/CJIC.20240108
11. [11]
  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, doi: 10.12461/PKU.DXHX202405185
12. [12]
  Dongheng WANG , Si LI , Shuangquan ZANG . Construction of chiral alkynyl silver chains and modulation of chiral optical properties. Chinese Journal of Inorganic Chemistry, doi: 10.11862/CJIC.20240379
13. [13]
  Zhiwen HUANG , Qi LIU , Jianping LANG . W/Cu/S cluster-based supramolecular macrocycles and their third-order nonlinear optical responses. Chinese Journal of Inorganic Chemistry, doi: 10.11862/CJIC.20240184
14. [14]
  Xiaoning TANG , Shu XIA , Jie LEI , Xingfu YANG , Qiuyang LUO , Junnan LIU , An XUE . Fluorine-doped MnO₂ with oxygen vacancy for stabilizing Zn-ion batteries. Chinese Journal of Inorganic Chemistry, doi: 10.11862/CJIC.20240149
15. [15]
  Qinjin DAI , Shan FAN , Pengyang FAN , Xiaoying ZHENG , Wei DONG , Mengxue WANG , Yong ZHANG . Performance of oxygen vacancy-rich V-doped MnO₂ for high-performance aqueous zinc ion battery. Chinese Journal of Inorganic Chemistry, doi: 10.11862/CJIC.20240326
16. [16]
  Hongjie SHEN , Haozhe MIAO , Yuhe YANG , Yinghua LI , Deguang HUANG , Xiaofeng ZHANG . Synthesis, crystal structure, and fluorescence properties of two Cu(Ⅰ) complexes based on pyridyl ligand. Chinese Journal of Inorganic Chemistry, doi: 10.11862/CJIC.20250009
17. [17]
  Yanhui XUE , Shaofei CHAO , Man XU , Qiong WU , Fufa WU , Sufyan Javed Muhammad . Construction of high energy density hexagonal hole MXene aqueous supercapacitor by vacancy defect control strategy. Chinese Journal of Inorganic Chemistry, doi: 10.11862/CJIC.20240183
18. [18]
  Jia Zhou , Huaying Zhong . Experimental Design of Computational Materials Science Combined with Machine Learning. University Chemistry, doi: 10.12461/PKU.DXHX202406004
19. [19]
  Haiyu Zhu , Zhuoqun Wen , Wen Xiong , Xingzhan Wei , Zhi Wang . Accurate and efficient prediction of Schottky barrier heights in 2D semimetal/silicon heterojunctions. Acta Physico-Chimica Sinica, doi: 10.1016/j.actphy.2025.100078
20. [20]
  Xin MA , Ya SUN , Na SUN , Qian KANG , Jiajia ZHANG , Ruitao ZHU , Xiaoli GAO . A Tb₂ complex based on polydentate Schiff base: Crystal structure, fluorescence properties, and biological activity. Chinese Journal of Inorganic Chemistry, doi: 10.11862/CJIC.20230357

Get Citation

PDF

XML

Metrics

PDF Downloads(649)
Abstract views(1832)
HTML views(46)

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