Citation: HE Jing-Fang, WU Yi, SHI Ru-Qian, ZHOU Peng-Li, ZHENG Shu-Ka. First-Principles Calculation on the Conductivity and Optical Transmittance of ZnO Codoped with Ga-F[J]. Chinese Journal of Inorganic Chemistry, ;2015, (1): 15-22. doi: 10.11862/CJIC.2015.001 shu

First-Principles Calculation on the Conductivity and Optical Transmittance of ZnO Codoped with Ga-F

HE Jing-Fang ^1,2 ,
WU Yi ¹ ,
SHI Ru-Qian ¹ ,
ZHOU Peng-Li ^1,2 ,
ZHENG Shu-Ka ^1,,

1.
1. Research Center for Computational Materials & Device Simulations, College of Electronic and Informational Engineering, Hebei University, Baoding, Hebei 071002, China;
2.
2. School of Telecommunications Engineering, Xidian University, Xi'an 710071, China

Corresponding author: ZHENG Shu-Ka,
Received Date: 14 April 2014
Available Online: 2 September 2014
Fund Project: 国家自然科学基金(No.61306098) (No.61306098)国家留学基金(No.2014-3012) (No.2014-3012)河北大学大学生创新创业训练计划(No.2014038)资助项目. (No.2014038)

The related properties of intrinsic, Ga-, F-doped and Ga-Fcodoped ZnO are calculated after making geometry optimization using first principles plane-wave ultrasoft pseudopotential method based on the density functional theory. The results show that every doped ZnO has its own advantages and disadvantages, so there is different doping scheme according to specific requirement. The lattice distortion in Ga doped ZnO is smaller than Fdoped ZnO. And Ga doped ZnO has more stable structure than Fdoped ZnO, since Ga atoms are more likely to enter the ZnO lattice than Fatoms under the same environment. Doping Ga and Fimproves the conductivity of ZnO. Compared with intrinsic ZnO, the carrier concentration of doped ZnO is increased by three orders of magnitude. And doping Ga can produce more carriers than doping Fin the same concentration. Ga-Fcodoped ZnO reaches a compromise between merits and demerits of these properties above in Ga-doped and F-doped ZnO. In addition, the optical absorptions of doped ZnO generate a blue shift. The optical transmittance of Ga-Fcodoped ZnO is the biggest in ultraviolet region, and it is higher than 90% in 280~380 nm range.
- ZnO;first-principles;carrier concentration;optical properties;optical transmittance
1. [1]
  [1] ZHAO Xie-Qun(赵谢群). Electron. Compo. Mater.(电子元件与材料), 2000,19(1):40
2. [2]
  [2] LI Bao-Jia(李保家). Thesis for the Doctorate of Jiangsu University(江苏大学博士论文). 2012.
3. [3]
  [3] Estrich N A, Hook D H, Smith A N, et al. J. Appl. Phys., 2013,113(23):233703
4. [4]
  [4] Gong L, Lu J, Ye Z. Sol. Energy Mater. Sol. Cells, 2010,94 (6):937-941
5. [5]
  [5] Guo J, Zheng J, Song X, et al. Mater. Lett., 2013,97:34-36
6. [6]
  [6] Cao L, Zhu L P, Chen W F, et al. Opt. Mater., 2013,35(6): 1293-1296
7. [7]
  [7] Nam G M, Kwon M S. Mater. Lett., 2011,7(2):127-131
8. [8]
  [8] Choi B G, Kim I H, Kim D H, et al. J. Eur. Ceram. Soc., 2005,25(12):2161-2165
9. [9]
  [9] Shi Q, Zhou K, Dai M, et al. Vacuum, 2013,94:81-83
10. [10]
  [10] Van de Walle C G, Neugebauer J. J. Appl. Phys., 2004,95 (8):3851-3879
11. [11]
  [11] YU Pei-Qing(于培清). Thesis for the Masterate of Tianjin University(天津大学硕士论文). 2010.
12. [12]
  [12] LIU Jian-Jun(刘建军). Acta Phys. Sin.(物理学报), 2010,59 (9):6466-6472
13. [13]
  [13] ZHAO Dong-Qiu(赵冬秋). Thesis for the Masterate of Henan University(河南大学硕士论文). 2008.
14. [14]
  [14] LIU En-Ke(刘恩科), ZHU Bing-Sheng(朱秉升), LUO Jin-Sheng(罗晋生). Physics of Semiconductors. 7th Ed.(半导体物理学.7版). Beijing: Publishing House of Electronics Industry, 2011.
15. [15]
  [15] YE Yu-Min(叶羽敏). Thesis for the Masterate of Zhejiang University(浙江大学硕士论文). 2006.
16. [16]
  [16] Sun F, Shan C X, Wang S P, et al. Appl. Surf. Sci., 2010, 256(11):3390-3393
17. [17]
  [17] Terasako T, Ogura Y, Fujimoto S, et al. Thin Solid Films, 2013,549:12-17
18. [18]
  [18] Zhang X, Zhu L, Xu H, et al. J. Alloys Compd., 2014,614: 71-74
19. [19]
  [19] SHEN Xue-Chu(沈学础). Spectroscopy and Optical Proper-ties of Semiconductors. 2nd Ed.(半导体光谱和光学性质.2 版). Beijing: Science Press, 2002.
20. [20]
  [20] FANG Rong-Chuan(方容川). Solid Spectroscopy(固体光谱学). Hefei: Press of University of Science and Technology of China, 2001.
1. [1]
  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
2. [2]
  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
3. [3]
  Bing Shen , Tongwei Yuan , Wenshuang Zhang , Yang Chen , Jiaqiang Xu . Complex shell Fe-ZnO derived from ZIF-8 as high-quality acetone MEMS sensor. Chinese Chemical Letters, 2024, 35(11): 109490-. doi: 10.1016/j.cclet.2024.109490
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, 2024, 40(11): 2250-2258. doi: 10.11862/CJIC.20240104
5. [5]
  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
6. [6]
  Dongheng WANG , Si LI , Shuangquan ZANG . Construction of chiral alkynyl silver chains and modulation of chiral optical properties. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 131-140. doi: 10.11862/CJIC.20240379
7. [7]
  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
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]
  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
10. [10]
  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, 2024, 40(7): 1254-1260. doi: 10.11862/CJIC.20240047
11. [11]
  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, 2025, 41(1): 79-87. doi: 10.11862/CJIC.20240184
12. [12]
  Laiying Zhang , Yinghuan Wu , Yazi Yu , Yecheng Xu , Haojie Zhang , Weitai Wu . Innovation and Practice of Polymer Chemistry Experiment Teaching for Non-Polymer Major Students of Chemistry: Taking the Synthesis, Solution Property, Optical Performance and Application of Thermo-Sensitive Polymers as an Example. University Chemistry, 2024, 39(4): 213-220. doi: 10.3866/PKU.DXHX202310126
13. [13]
  Jie Ren , Hao Zong , Yaqun Han , Tianyi Liu , Shufen Zhang , Qiang Xu , Suli Wu . Visual identification of silver ornament by the structural color based on Mie scattering of ZnO spheres. Chinese Chemical Letters, 2024, 35(9): 109350-. doi: 10.1016/j.cclet.2023.109350
14. [14]
  Qinghong Pan , Huafang Zhang , Qiaoling Liu , Donghong Huang , Da-Peng Yang , Tianjia Jiang , Shuyang Sun , Xiangrong Chen . A self-powered cathodic molecular imprinting ultrasensitive photoelectrochemical tetracycline sensor via ZnO/C photoanode signal amplification. Chinese Chemical Letters, 2025, 36(1): 110169-. doi: 10.1016/j.cclet.2024.110169
15. [15]
  Asif Hassan Raza , Shumail Farhan , Zhixian Yu , Yan Wu . 用于高效制氢的双S型ZnS/ZnO/CdS异质结构光催化剂. Acta Physico-Chimica Sinica, 2024, 40(11): 2406020-. doi: 10.3866/PKU.WHXB202406020
16. [16]
  Bin Feng , Tao Long , Ruotong Li , Yuan-Li Ding . Rationally constructing metallic Sn-ZnO heterostructure via in-situ Mn doping for high-rate Na-ion batteries. Chinese Chemical Letters, 2025, 36(2): 110273-. doi: 10.1016/j.cclet.2024.110273
17. [17]
  Pengyu Chen , Beibei Chen , Man He , Yuxi Zhou , Lei Lei , Jian Han , Bingsheng Zhou , Ligang Hu , Bin Hu . Nanoplastics and nano-ZnO facilitate Cd accumulation in zebrafish larvae via a distinct pathway: Revelation by LA-ICP-MS imaging. Chinese Chemical Letters, 2025, 36(2): 109908-. doi: 10.1016/j.cclet.2024.109908
18. [18]
  Xiuzheng Deng , Yi Ke , Jiawen Ding , Yingtang Zhou , Hui Huang , Qian Liang , Zhenhui Kang . Construction of ZnO@CDs@Co₃O₄ sandwich heterostructure with multi-interfacial electron-transfer toward enhanced photocatalytic CO₂ reduction. Chinese Chemical Letters, 2024, 35(4): 109064-. doi: 10.1016/j.cclet.2023.109064
19. [19]
  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, 2024, 40(7): 1347-1356. doi: 10.11862/CJIC.20230357
20. [20]
  Peipei Sun , Jinyuan Zhang , Yanhua Song , Zhao Mo , Zhigang Chen , Hui Xu . 引入内建电场增强光载流子分离以促进H₂的生产. Acta Physico-Chimica Sinica, 2024, 40(11): 2311001-. doi: 10.3866/PKU.WHXB202311001

Get Citation

PDF

XML

Metrics

PDF Downloads(0)
Abstract views(439)
HTML views(98)

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