Inorganic Chemicals Industry >
Theoretical study on effect of nitrogen doping on photoelectric properties of rutile TiO2
Received date: 2021-09-07
Online published: 2022-06-22
Using first?principles LDA+U method,the band structure,density of states and optical properties of rutile TiO2 doped with different concentrations of N element were calculated.Investigation indicated that the band gap of TiO2-x N2 system was narrowed by the N-dopant.Meanwhile,the impurity level formed by the hybrid coupling of O-2p and N-2p orbitals arised near the Fermi level,it made the carrier transition more readily and extended the response range of TiO2-x N x system to visible light.In addition,the impurity level inhibited the recombination of electron?hole pairs and exerted positive effect on the improvement of photocatalytic activity.The research result showed that when N doping amount was 0.062 5,the optical absorption performance and the corresponding photoelectric response of TiO2-x N x system were better.
Key words: N-doping; rutile TiO2; first?principles; optical properties
Yan HOU , Chengjuan GAO , Xizhe WU , Xuechi ZI , Lu XIE , Haizheng YANG , Yuxing YAN . Theoretical study on effect of nitrogen doping on photoelectric properties of rutile TiO2[J]. Inorganic Chemicals Industry, 2022 , 54(6) : 90 -95 . DOI: 10.19964/j.issn.1006-4990.2021-0473
1 | CHEN Haihan, NANAYAKKARA C E, GRASSIAN V H.Titanium dioxide photocatalysis in atmospheric chemistry[J].Chemical Reviews,2012,112(11):5919-5948. |
2 | CHEN Xiaobo.Titanium dioxide nanomaterials and their energy applications[J].Chinese Journal of Catalysis,2009,30(8):839-851 |
3 | AN Jincheng, TIAN Zhifeng, ZHANG Li,et al.Supramolecular Co-adsorption on TiO2 to enhance the efficiency of dye?sensitized solar cells[J].Journal of Materials Chemistry A,2021,9(23):13697-13703 |
4 | FENG Ningdong, WANG Qiang, ZHENG Anmin,et al.Understand? |
4 | ing the high photocatalytic activity of(B,Ag)-codoped TiO 2 under solar?light irradiation with XPS,solid?state NMR,and DFT calculations[J].Journal of the American Chemical Society,2013,135(4):1607-1616. |
5 | AFZAL S, DAOUD W A, LANGFORD S J.Superhydrophobic and photocatalytic self?cleaning cotton[J].Journal of Materials Chemistry A,2014,2(42):18005-18011. |
6 | KHAN S U M, AL-SHAHRY M, INGLER JR W B.Efficient photo? |
6 | chemical water splitting by a chemically modified n-TiO 2[J].Sci? |
6 | ence,2002,297(5590):2243-2245. |
7 | ZHANG Jinlong, WU Yongmei, XING Mingyang,et al.Development of modified N doped TiO2 photocatalyst with metals,nonmetals and metal oxides[J].Energy & Environmental Science,2010,3(6):715-726. |
8 | FUJISHIMA A, HONDA K.Electrochemical photolysis of water at a semiconductor electrode[J].Nature,1972,238(5358):37-38. |
9 | 林文丽,邹云玲,晏杲,等.氮掺杂板钛矿TiO2的制备及光催化性能研究[J].化学研究与应用,2020,32(10):1874-1883. |
9 | LIN Wenli, ZOU Yunling, YAN Gao,et al.Synthesis and photocatalytic activity of N-doped brookite TiO2 [J].Chemical Research and Application,2020,32(10):1874-1883. |
10 | 刘晓凤,曹雪娟,何丽红,等.N掺杂浓度对TiO2光催化活性第一性原理研究[J].化工新型材料,2015,43(4):219-222. |
10 | LIU Xiaofeng, CAO Xuejuan, HE Lihong,et al.First principles study on photocatalysic activity of anatase TiO2 doped with different concentrations of N[J].New Chemical Materials,2015,43(4):219-222. |
11 | LIAO Xin, PU Yong, ZHU Dachuan.Synergistic effect of co?doping of nano?sized ZnO and Nb2O5 on the enhanced nonlinear coefficient of TiO2 varistor with low breakdown voltage[J].Journal of Alloys and Compounds,2021,886.Doi:10.1016/j.jallcom.2021 . |
11 | 161170. |
12 | 张兰,谭皓蕾,马会中,等.镍、碳共掺杂纳米二氧化钛薄膜的制备与光催化性能研究[J].无机盐工业,2021,53(4):107-111. |
12 | ZHANG Lan, TAN Haolei, MA Huizhong,et al.Study on preparation and photocatalytic performance of nano-TiO2 films co?doped with nickel and carbon[J].Inorganic Chemicals Industry,2021,53(4):107-111. |
13 | 李亚,丁敏娟,李蓉,等.黏土基二氧化钛水热制备及其光催化性能研究[J].无机盐工业,2018,50(12):75-78,82. |
13 | LI Ya, DING Minjuan, LI Rong,et al.Hydrothermal preparation of clay?based TiO2 and photocatalytic property thereof[J].Inorganic Chemicals Industry,2018,50(12):75-78,82. |
14 | 彭丽萍,夏正才,杨昌权.金属和非金属共掺杂锐钛矿相TiO2的第一性原理计算[J].物理学报,2012,61(12):452-459. |
14 | PENG Liping, XIA Zhengcai, YANG Changquan.First?principles calculation of matal and nonmetal codoped anantase TiO2 [J].Acta Physica Sinica,2012,61(12):452-459. |
15 | 林雪玲,潘凤春,陈焕铭.N掺杂金红石TiO2光学性质的第一性原理研究[J].山东大学学报:理学版,2016,51(1):20-26. |
15 | LIN Xueling, PAN Fengchun, CHEN Huanming.The optical properties of N doped rutitle TiO2:First?principles calculations[J].Journal of Shandong University:Natural Science,2016,51(1):20-26. |
16 | 杨志怀,张云鹏,康翠萍,等.Co-Cr共掺杂金红石型TiO2电子结构和光学性质的第一性原理研究[J].光子学报,2014,43(8):150-158. |
16 | YANG Zhihuai, ZHANG Yunpeng, KANG Cuiping,et al.The first?principles study of electronic and optical properties of Co-Cr co?doped rutile TiO2 [J].Acta Photonica Sinica,2014,43(8):150- 158. |
17 | ASAHI R, MORIKAWA T, OHWAKI T,et al.Visible?light photocatalysis in nitrogen?doped titanium oxides[J].Science,2001,293(5528):269-271. |
18 | YAN Xiaodong, LI Yong, XIA Ting.Black titanium dioxide nanomaterials in photocatalysis[J].International Journal of Photoenergy,2017,2017.Doi:10.1155/2017/8529851 . |
19 | 赵宗彦,柳清菊,朱忠其,等.S掺杂对锐钛矿相TiO2电子结构与光催化性能的影响[J].物理学报,2008,57(6):3760-3768. |
19 | ZHAO Zongyan, LIU Qingju, ZHU Zhongqi,et al.Effects of S doping on electronic structures and photocatalytic properties of anatase TiO2 [J].Acta Physica Sinica,2008,57(6):3760-3768. |
20 | 董明慧,王学文,苑光明,等.Au-X(X=F,Cl,Br,I)共掺杂锐钛矿TiO2的可见光吸收研究[J].化工新型材料,2020,48(11):142-146. |
20 | DONG Minghui, WANG Xuewen, YUAN Guangming,et al.Study on visible light absorption of Au-X(X=F,Cl,Br,I)co-doped anatase TiO2 [J].New Chemical Materials,2020,48(11):142-146. |
21 | LIU Yanan, ZOU Xuhui, LI Lifen,et al.Engineering of anatase/rutile TiO2 heterophase junction viain situ phase transformation for enhanced photocatalytic hydrogen evolution[J].Journal of Co? lloid and Interface Science,2021,599:795-804. |
22 | CHEN Xiangyan, PENG Xin, JIANG Longbo,et al.Photocatalytic removal of antibiotics by MOF-derived Ti3+-and oxygen vacancy? |
22 | doped anatase/rutile TiO 2 distributed in a carbon matrix[J].Che? |
22 | mical Engineering Journal,2022,427.Doi:10.1016/j.cej.2021 . |
22 | 130945. |
23 | 非胜霄,冯庆,陈杨,等.N/Rh共掺杂金红石TiO2表面对CO气体光学气敏传感特性的影响[J].中国激光,2019,46(11):214-221. |
23 | FEI Shengxiao, FENG Qing, CHEN Yang,et al.Effect of surface oxidation on optical CO gas?sensing characteristics of N/Rh-codoped rutile TiO2 [J].Chinese Journal of Lasers,2019,46(11):214-221. |
24 | BAUR W H, KHAN A A.Ritile?type compounds.IV.SiO2,GeO2 and a comparison with other rutile-type structures[J].Acta Crystallographica,1971,B27:2133-2139. |
25 | 周诗文,彭平,陈文钦,等.Ce和O空位共掺杂TiO2的电子结构与光学性质[J].物理学报,2019,68(3):222-231. |
25 | ZHOU Shiwen, PENG Ping, CHEN Wenqin,et al.Electronic structures and optical properties of Ce-doped anatase TiO2 with oxygen vacancy[J].Acta Physica Sinica,2019,68(3):222-231. |
26 | SEGALL M D, LINDAN P J D, PROBERT M J,et al.First?prin? |
26 | ciples simulation:Ideas,illustrations and the CASTEP code[J]. |
26 | Journal of Physics:Condensed Matter,2002,14(11):2717-2744. |
27 | CAPP S C, SAWTELL D A G, BANKS C E,et al.The effect of TiO2 coatings on the formation of ozone and nitrogen oxides in non-thermal atmospheric pressure plasma[J].Journal of Environmental Chemical Engineering,2021,9(5).Doi: 10.1016/j.jece. 2021.106046 . |
28 | 方祥,谢泉.N-Mo-W共掺杂金红石相TiO2的第一性原理研究[J].原子与分子物理学报,2019,36(4):696-701. |
28 | FANG Xiang, XIE Quan.First?principles study of N-Mo-W co?doped rutile TiO2 [J].Journal of Atomic and Molecular Physics,2019,36(4):696-701. |
29 | 李东翔,李瑞琴,覃信茂,等.第一性原理计算C掺杂金红石型TiO2的磁性和光学性质[J].原子与分子物理学报,2017,34(6):1155-1161. |
29 | LI Dongxiang, LI Ruiqin, QIN Xinmao,et al.First?principles calculations for the magnetisms and optical properties of C-doped rutile TiO2 [J].Journal of Atomic and Molecular Physics,2017,34(6):1155-1161. |
30 | KANG Xiaolan, LIU Sihang, DAI Zideng,et al.Titanium dioxide:From engineering to applications[J].Catalysts,2019,9(2):191-223 |
31 | 张菊花,冯庆,朱洪强,等.N-Cu共掺杂金红石相TiO2光催化剂的第一性原理研究[J].中国激光,2015,42(6):200- 208. |
31 | ZHANG Juhua, FENG Qing, ZHU Hongqiang,et al.First?principles study on rutile TiO2 photocatalyst co?doped with N and Cu[J].Chinese Journal of Lasers,2015,42(6):200-208. |
32 | 闫宇星,汪帆,张珏璇,等.空位缺陷对ZnNb2O6光电特性影响的第一性原理研究[J].无机材料学报,2021,36(3):269-276. |
32 | YAN Yuxing, WANG Fan, ZHANG Juexuan,et al.First principles study of electronic structure and optical properties of ZnNb2O6 with vacancy defects[J].Journal of Inorganic Materials,2021,36(3):269-276. |
33 | 方祥,马家君,谢泉,等.Al-N共掺杂金红石相TiO2的第一性原理研究[J].原子与分子物理学报,2018,35(6):1015-1019. |
33 | FANG Xiang, MA Jiajun, XIE Quan,et al.First?principles study on rutile TiO2 co?doped with aluminum and nitrogen[J].Journal of Atomic and Molecular Physics,2018,35(6):1015-1019. |
34 | 林龙,陈瑞欣,黄敬涛,等.Fe、La掺杂LiNbO3电子结构和光学性质的第一性原理[J].中国有色金属学报,2020,30(10):2369-2378. |
34 | LIN Long, CHEN Ruixin, HUANG Jingtao,et al.First-principles of electronic structures and optical properties of Fe and La doped LiNbO3 [J].The Chinese Journal of Nonferrous Metals,2020,30(10):2369-2378. |
35 | 王冠宇,郭卫杰,刘迪,等.非金属(C、N、S、P)掺杂对锐钛矿TiO2性质影响的第一性原理研究[J].矿业科学学报,2020,5(5):584-591. |
35 | WANG Guanyu, GUO Weijie, LIU Di,et al.First?principles study of properties nonmetals(C,N,S,P) doped anatase TiO2 [J].Journal of Mining Science and Technology,2020,5(5):584-591. |
/
〈 |
|
〉 |