Article
First-Principles Calculations on Electronic Structures of N/F-Doped and N-F-Codoped TiO2 Anatase (101) Surfaces
CHEN Qi-Li, TANG Chao-Qun
Department of Physics, Huazhong University of Science and Technology, Wuhan 430074, P. R. China
Department of Physics, Huazhong University of Science and Technology, Wuhan 430074, P. R. China
Electronic structures of nitrogen(N)/fluorine (F)-doped and N-F-codoped TiO2 anatase (101) surfaces were investigated by density functional theory (DFT) plane-wave pseudopotential method. Since DFT calculations performed on transition metal oxides always lead to a severe underestimation of the band gap, DFT+U (Hubbard coefficient) method was also adopted to calculate the electronic structures. DFT results demonstrated that mixing of N 2p states with O 2p and Ti 3d valence band (VB) states contributes to the band gap reduction of TiO2 whereas F doping and the introduction of oxygen vacancies have no obvious effect on the electronic structure. However, from DFT+U, no obvious band gap narrowing was observed by N-doping except for the isolated N 2p states lying in the gap. In DFT+U calculation, F-doping as well as the introduction of oxygen vacancies leads to an obvious band gap narrowing. Results from DFT+U calculations accord well with some experimental results.
Keywords: TiO2 anatase (101) surface Nitrogen/fluorin-doped First-principles calculation Electronic
Received: 2008-12-03 Accepted: 2009-02-07 Publication Date (Web): 2009-03-18
Corresponding Authors: TANG Chao-Qun Email: cqtang@public.wh.hb.cn
Cite this article: CHEN Qi-Li, TANG Chao-Qun. First-Principles Calculations on Electronic Structures of N/F-Doped and N-F-Codoped TiO2 Anatase (101) Surfaces[J]. Acta Phys. Chim. Sin., 2009,25 (05): 915-920. doi: 10.3866/PKU.WHXB20090521
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29． LUO Shi-Xia; ZHANG Xiao-Yi; ZHANG Si-Ting; ZHU Huai-Wu; HU Ji-Wei; WEI Gang.Influence of Substituents on Electron Transport through the Single-Molecule Mercapto-Azobenzene[J]. Acta Phys. Chim. Sin., 2008,24(08): 1471-1476
30． SUN Hui-Qing; DING Shao-Feng; WANG Yu-Tian; DENG Bei; FAN Guang-Han.Structural, Energetical and Electronic Properties of CdO and CdxZn1-xO Compounds[J]. Acta Phys. Chim. Sin., 2008,24(07): 1233-1238
31． LIANG Chu; LI Guang-Xu; LAN Zhi-Qiang; LIU Yi-Xin; WEI Wen-Lou; GUO Jin.Bond Characters and Thermodynamic Stabilities of LiAlH4 and Li3AlH6[J]. Acta Phys. Chim. Sin., 2008,24(04): 686-690
32． LUO Wen-Hua; MENG Da-Qiao; LI Gan; CHEN Hu-Chi.Electronic Structure and Formation Heat of Pu3Mand PuM3 (M=Ga, In, Sn and Ge) Compounds[J]. Acta Phys. Chim. Sin., 2008,24(03): 388-392
33． MIAO Yue; YUAN Hong-Kuan; CHEN Hong.Electronic Structure and Magnetism of Double Perovskite Sr2-xLaxCrReO6[J]. Acta Phys. Chim. Sin., 2008,24(03): 448-452
34． OUYANG Fang-Ping; XU Hui; LI Ming-Jun; XIAO Jin.Electronic Structure and Transport Properties of Armchair Graphene Nanoribbons[J]. Acta Phys. Chim. Sin., 2008,24(02): 328-332
35． ZHANG Li-Min; FAN Guang-Han; DING Shao-Feng.First-principles Calculation of AlN Electronic Structure by Doping with Mg and Zn[J]. Acta Phys. Chim. Sin., 2007,23(10): 1498-1502
36． HU Hai-Quan; LI Heng-Shuai; CUI Shou-Xin; WANG Wen-Jun.Electronic Structure and Magnetic Properties of Fe/Cr Superlattices[J]. Acta Phys. Chim. Sin., 2007,23(06): 846-850
37． LI Si-Dian; GUO Qiao-Ling; MIAO Chang-Qing; REN Guang-Ming.Investigation on Transition-Metal Hydrometal Complexes MnHnC with Planar Coordinate Carbon Centers by Density Functional Theory[J]. Acta Phys. Chim. Sin., 2007,23(05): 743-745
38． TIAN Meng-Kui; JIANG Li; SHANGGUAN Wen-Feng; WANG Shi-Jie2;OUYANG Zi-Yuan.Electronic Structures of the Visible-light Driven Photocatalysts K4Ce2Ta10O30, K4Ce2Nb10O30 and Their Solid Solution Compounds[J]. Acta Phys. Chim. Sin., 2007,23(04): 466-472
39． JIA Jian-Feng;WU Hai-Shun.Structure and Properties of C-NT@BN-NT[J]. Acta Phys. Chim. Sin., 2006,22(12): 1520-1525
40． LI Li;WU Feng;CHEN Shi;CHEN Ren-Jie .First Principles Analysis for Electronic Structure on LaNi5-xCox Alloys[J]. Acta Phys. Chim. Sin., 2006,22(11): 1331-1336
41． ZHANG Hua;CHEN Xiao-Hua;ZHANG Zhen-Hua;QIU Ming.Effect of Grafted Hydroxyl on the Electronic Structure of Finite-length Carbon Nanotubes[J]. Acta Phys. Chim. Sin., 2006,22(09): 1101-1105
42． XU Guo-Liang.The Effect of Number on the Structural Properties for Carbon Molecular Wires Cn (n＝3～10) in Ground State[J]. Acta Phys. Chim. Sin., 2006,22(06): 701-705
43． HU Yun-Wan;QIAN Hui-Qin;CHEN Qiao;MAO Hong-Ying;SONG Fei;HUANG Han;LI Hai-Yang;HE Pi-Mo;BAO Shi-Ning.The Thin Films Growth of Fluorescein on Ag(110)[J]. Acta Phys. Chim. Sin., 2006,22(04): 470-474
44． LI Rong; ZHOU Shang-qi; CHEN Chang-guo; LIANG Guo-ming; LIU Shou-ping; KONG Ji-lan.Quantum Chemistry Study on Electronic Structure of Vanadium Hydride[J]. Acta Phys. Chim. Sin., 2005,21(07): 716-720
45． HU Ya-Lan; HUANG Feng; JIANG Hui; FAN Chong-Xu; CHEN Chang-Ying; CHEN Ji-Sheng.Structure-Activity Relationship and Molecular Design ofα-conotoxins[J]. Acta Phys. Chim. Sin., 2005,21(05): 474-478
46． Yang Bing; Zhang Hai-Quan; Xu Hai; Zheng Yan; Yu Jing-Sheng; Ma Yu-Guang; Shen Jia-Cong.A Theoretical Investigation of Conformation and Electronic Structure of Poly(m-phenylene) and Its Derivatives[J]. Acta Phys. Chim. Sin., 2004,20(12): 1476-1480
47． Wu Xiao-Jun;Li Qun-Xiang;Huang Jing;Yang Jin-Long.Theoretical Study on the Electron Transport Properties of Single Molecular Bridge[J]. Acta Phys. Chim. Sin., 2004,20(08S): 995-1002
48． Huang Han;Yan Xin-Cheng;Mao Hong-Ying;Chen Qiao;Qian Hui-Qin;Zhang Jian-Hua;Li Hai-Yang;He Pi-Mo;Bao Shi-Ning.The Electronic States of Ordered Thin Film of Perylene on Ag (110)[J]. Acta Phys. Chim. Sin., 2004,20(08): 892-896
49． Qiu Li-Mei;Liu Fen;Zhao Liang-Zhong.Synthesis of K-Pb-Tl-O Complex Oxides and XPS Study on Their Electronic Structure[J]. Acta Phys. Chim. Sin., 2002,18(07): 633-635
50． Zhang Jian-Hua;Zhuang You-Yi;Wu Yue;Bao Shi-Ning;Liu Feng-Qin;Yipulaxin•Kuirexi;Qian Hai-Jie.The Electronic Structure of Hexene on Ru(1010) Surface[J]. Acta Phys. Chim. Sin., 2002,18(05): 437-440
51． Yang Gang;Long Xiang-Yun;Yang Gao-Wen;Zeng Xiao-Jun.The Electronic Structure and Properties of 5,14-Dihydro-6,8,15,17-tetramethydibenzo[b,i][1,4,8,11] tetraaza [14]annulene and Its Metal Complexes[J]. Acta Phys. Chim. Sin., 2002,18(02): 100-105
52． Yu Hai-Tao;Chi Yu-Juan;Fu Hong-Gang;Huang Xu-Ri;Sun Jia-Zhong.The Structures and Relative Stabilities of HBO2 Isomers[J]. Acta Phys. Chim. Sin., 2002,18(01): 87-90
53． Shi Shen-Lei;Lou Hui;Zhang Jian-Hua;Lü Ping;Jiang Ning;He Pi-Mo;Bao Shi-Ning.Investigation on the Interface between COT-H and Ru by UPS[J]. Acta Phys. Chim. Sin., 2002,18(01): 30-33
54． Zhao Liang-Zhong;Liu Fen;Zhang Lin.XPS Study on Electronic Structure for LnCu2O4(Ln=Gd, Nd)[J]. Acta Phys. Chim. Sin., 2001,17(04): 310-313
55． Wu Wei-Dong;Zhang Zhan-Wen;Luo Jiang-Shan;Tang Yong-Jian;Zheng Yong-Ming;Lu Xiao-Ming;Zhao Peng-Ji.Study of CuxC60 Film UV-Vis Absorption Spectrum[J]. Acta Phys. Chim. Sin., 2001,17(01): 83-86
56． Chen Chang-Ying, Ding Xiao-Qin, Feng Shan.Studies on Electronic Structure and Structure-Activity Relationship of Ciguatoxin(CTX)[J]. Acta Phys. Chim. Sin., 2000,16(04): 307-311
57． Zhang Lin, Zhao Liang-Zhong, Zhang Jin-Biao, Xu Cui-Ying, Liu Shi-Hong.Anodic Electrocrystallization of BaKPbO and BaKPbBiO from Molten Salt[J]. Acta Phys. Chim. Sin., 1999,15(11): 1049-1052
58． Li Wen, Zhang Rui-Lin, Yu Rui-Huang.Analysis on Valence Electron Structures of Titanium Aluminides[J]. Acta Phys. Chim. Sin., 1999,15(09): 824-829
59． Zheng Kang-Cheng, Chen Zhong-Ning, Huang Jia-Duo, Liu Han-Qin.Ab Initio Calculation on Oxamidato-bridged Binuclear Copper(II) Complex as Structural Unit[J]. Acta Phys. Chim. Sin., 1999,15(03): 204-209
60． Lv Hai-Gang, Li Le-Min.Study on the Molecules EuS2 and Eu2S with Apparently Abnormal Valence by Means of Density Functional Theory[J]. Acta Phys. Chim. Sin., 1998,14(05): 413-418
61． Cui Wan-Qiu, Lei Ming.Calculations for Electronic Structure of TiC、TiC1-x and (Ti1-xNbx)C[J]. Acta Phys. Chim. Sin., 1998,14(03): 198-203
62． Chen Xue-An,Zhao Ling,Li Yan,Chen Ben-Ming,Fu Heng.Effect of the C2 Near-neighbor Environment on the Electronic Structures of Metal Carbides[J]. Acta Phys. Chim. Sin., 1996,12(03): 245-251
63． Cao Ze-Xing,Huang Hong-Xin,Tian An-Min.Theoretical Studies of the Excited States and Intra-ionic Charge Transfer of O-3[J]. Acta Phys. Chim. Sin., 1996,12(02): 97-101
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65． Yin Yuan-Qi, Li Wen, Wang Han-Qing.Electronic Structures and Related Chemical Properties of Clusters Co6(μ3-E)8(CO)6(E:-S,-Se)[J]. Acta Phys. Chim. Sin., 1995,11(02): 151-156
66． Yang Sheng-Yong, Xiao Shen-Xiu, Chen Tian-Lang.Studies on the Electronic Structure and Catalytic Properties of Heteropoly Anion (NiV13O38)7-[J]. Acta Phys. Chim. Sin., 1994,10(12): 1071-1074
67． Zhou Chuan-Hua, Li Qi, Huang Yuan-He, Liu Ruo-Zhuang.A Theoretical Study on the Substituent Effect of Polythiophene[J]. Acta Phys. Chim. Sin., 1994,10(09): 825-829
68． Dong Nan; Zhu Long-Guan; Wu Nian-Ci.Electronic Structure and Chemical Bond of Complex La(NO3)3·bipy·2H2O·(B-15-C-5)[J]. Acta Phys. Chim. Sin., 1993,9(02): 252-255
69． Ni Min; He Li-Ming; Jin Qian-Yuan; Liu Hong-Lin.DV-Xα Cluster Calculations of Local Electronic Structure for Amorphous Co-B Alloy[J]. Acta Phys. Chim. Sin., 1992,8(04): 550-554
70． Li Le-Min.The Electronic Structure of [Nd(SSCNH2)4]- A Model Anion of an Organosulphur-Coordinated Lanthanide Compled[J]. Acta Phys. Chim. Sin., 1992,8(01): 10-17
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72． Ye Yuan-Jie.On The Relationship Between the Electronic Structures and the Activities of Proteins——Theory and Calculation Method[J]. Acta Phys. Chim. Sin., 1991,7(03): 257-259
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74． ZHAN Wei-Shen, PAN Shi, WANG Qiao, LI Hong, ZHANG Yi.Comparison of D-SS and D-ST Dyes as Photo Sensitizers in Dye-Sensitized Solar Cells[J]. Acta Phys. Chim. Sin., 0,(): 0-0