Chin. Phys. Lett.  2008, Vol. 25 Issue (10): 3735-3738    DOI:
Original Articles |
First-Principles Calculation of Electronic Structure and Optical Properties of Sb-Doped ZnO
ZHANG Fu-Chun1,2, ZHANG Zhi-Yong3, ZHANG Wei-Hu1,2, YAN Jun-Feng3, YUN Jiang-Ni3
1Xi'an Institute of Optics and Precision Mechanics, Chinese Academy of Sciences, Xi'an 7100682College of Physics and Electronic Information, Yan'an University, Yan'an 7160003Information Science and Technology Institution, Northwest University, Xi'an 710127
Cite this article:   
ZHANG Fu-Chun, ZHANG Zhi-Yong, ZHANG Wei-Hu et al  2008 Chin. Phys. Lett. 25 3735-3738
Download: PDF(639KB)  
Export: BibTeX | EndNote | Reference Manager | ProCite | RefWorks
Abstract The geometric structure, electronic structure, optical properties and the formation energy of Sb-doped ZnO with the wurtzite structure are investigated using the first-principles ultra-soft pseudo-potential approach of plane wave based upon the density functional theory. The calculated results indicate that the volume of ZnO doped with Sb becomes larger, and the doping system yields the lowest formation energy of Sb on the interstitial site and the oxygen site. Furthermore, Sb dopant first occupies the octahedral oxygen sites of the wurtzite structure. It is found that Sb substituting on oxygen site behaves as a deep acceptor and shows the p-type degenerate semiconductor character. After doping, the electron density difference demonstrates the considerable electron charge density redistribution, which induces the effect of Sb-doped ZnO to increase the charge overlap between atoms. The density of states move towards lower energy and the optical band gap is broadened. Our calculated results are in agreement with other experimental results and could make more precise monitoring and controlling possible during the growth of ZnO p-type materials.
Keywords: 71.15.Mb      78.20.-e      78.45.+h     
Received: 29 June 2008      Published: 26 September 2008
PACS:  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  78.20.-e (Optical properties of bulk materials and thin films)  
  78.45.+h (Stimulated emission)  
TRENDMD:   
URL:  
https://cpl.iphy.ac.cn/       OR      https://cpl.iphy.ac.cn/Y2008/V25/I10/03735
Service
E-mail this article
E-mail Alert
RSS
Articles by authors
ZHANG Fu-Chun
ZHANG Zhi-Yong
ZHANG Wei-Hu
YAN Jun-Feng
YUN Jiang-Ni
[1] Nomura K, Ohta H, Ueda K, Kamiya T, Hirano M and Hosono H2003 Science 300 1269
[2] K\"{onenkamp R, Word R C and Schlegel C 2004 Appl.Phys. Lett. 85 6004
[3] Pan M, Rondon R, Cloud J, Rengarajan V, Nemeth W, ValenciaA, Gomez J, Spencer N and Nause J 2006 Proc. SPIE 6122124
[4] Janotti A and Walle C G 2007 Phys. Rev. B 76165202
[5] Lee E C, Kim Y S, Jin Y G and Chang K J 2001 Phys.Rev. B 64 085120
[6] Jiao S J, Lu Y M, Zhang Z Z, Li B H, Yao B, Zhang J Y,Zhao D X, Shen D Z and Fan X W 2007 J. Appl. Phys 102113509
[7] Joseph M, Tabata H and Kawai T 1999 Jpn. J. Appl.Phys 38 L1205
[8] Yamamoto T 2002 Thin Solid Films 420 100
[9] Lopatiuk-Tirpak O, Schoenfeld W V, Chernyak L, Xiu F X,Liu J L, Jang S, Ren F, Pearton S J, Osinsky A and Chow P 2006 Appl. Phys. Lett. 88 202110
[10] Segall M D, Lindan P L D, Probert M J, Pickard C J,Hasnip P J, Clark S J and Payne M C 2002 J. Phys.: Conden.Matter 14 2717
[11] Ohtomo A, Kawasaki M, Ohkubo I, Koinuma H, Yasuda T andSegawa Y 1999 Appl. Phys. Lett. 75 980
[12] Perkins C L, Lee S H, Li X, Asher S E and Coutts T J 2005 J. Appl. Phys. 97 034907
[13] Burstein E 1954 Phys. Rev. 93 632
[14] Mahan G D 1980 J. Appl. Phys. 51 2634
Related articles from Frontiers Journals
[1] LUO Xiao-Guang, HE Ju-Long. B–C–N Compounds with Mixed Hybridization of sp2-Like and sp3-Like Bonds[J]. Chin. Phys. Lett., 2012, 29(3): 3735-3738
[2] CAO Can, CHEN Ling-Na, JIA Shu-Ting, ZHANG Dan, XU Hui. First-Principles Study on Electronic Structures and Optical Properties of Doped Ag Crystal[J]. Chin. Phys. Lett., 2012, 29(3): 3735-3738
[3] HU Guo-Hang, ZHAO Yuan-An, LI Da-Wei, XIAO Qi-Ling. Wavelength Dependence of Laser-Induced Bulk Damage Morphology in KDP Crystal: Determination of the Damage Formation Mechanism[J]. Chin. Phys. Lett., 2012, 29(3): 3735-3738
[4] XIANG Xia, SHI Xiao-Yan, GAO Xiao-Lin, JI Fang, WANG Ya-Jun, LIU Chun-Ming, ZU Xiao-Tao. Effect of N-Doping on Absorption and Luminescence of Anatase TiO2 Films[J]. Chin. Phys. Lett., 2012, 29(2): 3735-3738
[5] XIA Cai-Juan**, LIU De-Sheng, ZHANG Ying-Tang . Electronic Transport Properties of a Naphthopyran-Based Optical Molecular Switch: an ab initio Study[J]. Chin. Phys. Lett., 2011, 28(9): 3735-3738
[6] DOU Fei, ZHANG Xin-Ping** . Charge Transfer Channels in Formation of Exciplex in Polymer Blends[J]. Chin. Phys. Lett., 2011, 28(9): 3735-3738
[7] LI Deng-Feng **, GUO Zhi-Cheng, LI Bo-Lin, DONG Hui-Ning, XIAO Hai-Yan . Structural and Electronic Properties of Sulfur-Passivated InAs(001) ( 2×6 ) Surface[J]. Chin. Phys. Lett., 2011, 28(8): 3735-3738
[8] CHEN Heng-Zhi, YANG Bin**, SUN Yan, ZHANG Ming-Fu, WANG Zhu, ZHANG Rui, ZHANG Zhi-Guo, CAO Wen-Wu, . Optical Temperature Sensor Using Infrared-to-Visible-Frequency Upconversion in Er 3+/Yb 3+−Codoped Bi3TiNbO9 Ceramics[J]. Chin. Phys. Lett., 2011, 28(8): 3735-3738
[9] ZHANG Xiao-Dong, JIANG Zhen-Yi**, ZHOU Bo, HOU Zhu-Feng, HOU Yu-Qing . High-Order Elastic Constants and Anharmonic Properties of NaBH4: First-Principles Calculations[J]. Chin. Phys. Lett., 2011, 28(7): 3735-3738
[10] ZHAO Na, WANG Yue-Hua**, ZHAO Xin-Yin, ZHANG Min, GONG Sai . Electronic Structure and Optical Properties of SrBi2A2O9(A=Nb,Ta)[J]. Chin. Phys. Lett., 2011, 28(7): 3735-3738
[11] ZHAO Xin-Yin, WANG Yue-Hua**, ZHANG Min, ZHAO Na, GONG Sai, CHEN Qiong . First-Principles Calculations of the Structural, Electronic and Optical Properties of BaZrxTi1−xO3 (x=0, 0.25, 0.5, 0.75)[J]. Chin. Phys. Lett., 2011, 28(6): 3735-3738
[12] CHEN Yi-Xin**, SHEN Guang-Di, ZHU Yan-Xu, GUO Wei-Ling, LI Jian-Jun . Efficiency-enhanced AlGaInP Light-Emitting Diodes with Thin Window Layers and Coupled Distributed Bragg Reflectors[J]. Chin. Phys. Lett., 2011, 28(6): 3735-3738
[13] SHAO Xi** . Prediction of a Low-Dense BC2N Phase[J]. Chin. Phys. Lett., 2011, 28(5): 3735-3738
[14] WANG Bao-Tian, ZHANG Ping** . Ideal Strengths and Bonding Properties of PuO2 under Tension[J]. Chin. Phys. Lett., 2011, 28(4): 3735-3738
[15] ZHAN Feng**, WANG Hai-Li, HE Ji-Fang, WANG Juan, HUANG She-Song, NI Hai-Qiao, NIU Zhi-Chuan . Multilayer Antireflection Coating for Triple Junction Solar Cells[J]. Chin. Phys. Lett., 2011, 28(4): 3735-3738
Viewed
Full text


Abstract