搜索

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

第一性原理研究Mn和Cu掺杂六钛酸钾(K2Ti6O13)的电子结构和光学性质

戚玉敏 陈恒利 金朋 路洪艳 崔春翔

第一性原理研究Mn和Cu掺杂六钛酸钾(K2Ti6O13)的电子结构和光学性质

戚玉敏, 陈恒利, 金朋, 路洪艳, 崔春翔
PDF
导出引用
导出核心图
  • 六钛酸钾(K2Ti6O13)是宽带隙半导体光催化材料,只能响应波长较短的紫外光.为了使K2Ti6O13对可见光响应,本文采用第一性原理方法,研究过渡金属Mn和Cu掺杂改性后K2Ti6O13的电子结构和光学性质.计算结果表明:Mn,Cu掺杂后K2Ti6O13禁带中出现了杂质能级,这些杂质能级由O 2p和Ti 3d与Mn 3d或Cu 3d态杂化而成.对于Mn掺杂的K2Ti6O13,其带隙值变小,位于能带中间的杂质能级可作为电子跃迁的桥梁,从而实现了对可见光的吸收.对于Cu掺杂的K2Ti6O13,其带隙值虽略有增大,但是若考虑将与价带相连的杂质能级,带隙值将大大减小,且此杂质能级可抑制光生载流子的复合,使得掺杂后K2Ti6O13吸收带边红移至可见光区并在可见光范围内吸收强度明显增强.总的而言,Mn,Cu的掺杂实现了钛酸钾对可见光的吸收,同时Cu掺杂的效果要优于Mn掺杂的效果.研究结果对K2Ti6O13在光催化领域上的应用具有重要的意义.
    [1]

    Fujishima A, Honda K 1972 Nature 238 37

    [2]

    Su J, Lin Z, Chen G 2016 Appl. Catal. B:Environ. 186 127

    [3]

    Li C, Chen G, Sun J, Rao J, Han Z, Hu Y, Xing W, Zhang C 2016 Appl. Catal. B:Environ. 188 39

    [4]

    Lou S, Jia X, Wang Y, Zhou S 2015 Appl. Catal. B:Environ. 176 586

    [5]

    He Y R, Yan F F, Yu H Q, Yuan S J, Tong Z H, Sheng G P 2014 Appl. Energ. 113 164

    [6]

    Osterloh F E 2008 Chem. Mater. 20 35

    [7]

    Ran J, Zhang J, Yu J, Jaroniec M, Qiao S Z 2014 Chem. Soc. Rev. 43 7787

    [8]

    Zhao Z, Liu Q 2008 J. Phys. D:Appl. Phys. 41 025105

    [9]

    Tian Z, Liang C, Liu J, Zhang H, Zhang L 2011 J. Mater. Chem. 21 18242

    [10]

    Li D, Haneda H 2003 Chemosphere 51 129

    [11]

    Zhu J, Chen F, Zhang J, Chen H, Anpo M 2006 J. Photochem. Photobiol. A:Chem. 180 196

    [12]

    Qin L Z, Liang H, Liao B, Liu A D, Wu X Y, Sun J 2013 Nucl. Instrum. Meth. Phys. Res. Sect. B 307 385

    [13]

    Guo M, Du J 2012 Phys. Rev. B:Condens. Matter 407 1003

    [14]

    Impellizzeri G, Scuderi V, Romano L, Sberna P M, Arcadipane E, Sanz R, Scuderi M, Nicotra G, Bayle M, Carles R 2014 J. Appl. Phys. 116 173507

    [15]

    Liu G, Yang H G, Wang X, Cheng L, Pan J, Lu G Q, Cheng H M 2009 J. Am. Chem. Soc. 131 12868

    [16]

    Pan J H, Zhang X, Du A J, Sun D D, Leckie J O 2008 J. Am. Chem. Soc. 130 11256

    [17]

    Wang D H, Jia L, Wu X L, Lu L Q, Xu A W 2012 Nanoscale 4 576

    [18]

    Zhang K, Wang X, Guo X, He T, Feng Y 2014 J. Nanopart. Res. 16 2246

    [19]

    Zhang R, Wang Q, Liang J, Li Q, Dai J, Li W 2012 Phys. B:Condens. Matter 407 2709

    [20]

    Anpo M, Takeuchi M 2003 J. Catal. 216 505

    [21]

    Fujii H, Inata K, Ohtaki M, Eguchi K, Arai H 2001 J. Mater. Sci. 36 527

    [22]

    Hakuta Y, Hayashi H, Arai K 2004 J. Mater. Sci. 39 4977

    [23]

    Kapusuz D, Kalay Y E, Park J, Ozturk A 2015 J. Ceram. Process. Res. 16 291

    [24]

    Li Y, Yu H, Yang Y, Zheng F, Ni H, Zhang M, Guo M 2016 Ceram. Int. 42 11294

    [25]

    Xie J, Lu X, Zhu Y, Liu C, Bao N, Feng X 2003 J. Mater. Sci. 38 3641

    [26]

    Murakami R, Matsui K 1996 Wear 201 193

    [27]

    Han P D, Liang J, Yu Y, Bao H Q, Liu X G, Xu B S 2005 Rare Metal Mat. Eng. 34 56 (in Chinese) [韩培德, 梁建, 余愿, 鲍慧强, 刘旭光, 许并社 2005 稀有金属材料与工程 34 56]

    [28]

    RamíRez-Salgado J, Djurado E, Fabry P 2004 J. Eur. Ceram. Soc. 24 2477

    [29]

    Pescatori M, Quondamcarlo C 2003 Chem. Phys. Lett. 376 726

    [30]

    Du G H, Chen Q, Han P D, Yu Y, Peng L M 2003 Phys. Rev. B 67 035323

    [31]

    Wang Y, Zhang R, Li J, Li L, Lin S 2014 Nanoscale Res. Lett. 9 46

    [32]

    Wu S X, Ma Z, Qin Y N, Qi X Z, Liang Z C 2004 Acta Phys. Chim. Sin. 20 138 (in Chinese) [吴树新, 马智, 秦永宁, 齐晓周, 梁珍成 2004 物理化学学报 20 138]

    [33]

    Deng Q R, Xia X H, Guo M L, Gao Y, Shao G 2011 Mater. Lett. 65 2051

    [34]

    Colón G, Maicu M, Hidalgo M C, Navío J A 2006 Appl. Catal. B:Environ. 67 41

    [35]

    Andersson S, Wadsley A D 1962 Acta Crystallogr. 15 194

    [36]

    Segall M D, Lindan P J D, Probert M, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.:Condens. Matter 14 2717

    [37]

    Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

    [38]

    Giannozzi P, Baroni S, Bonini N, et al. 2009 J. Phys.:Condens. Matter 21 395502

    [39]

    Hua M, Li Y, Long C, Xia L 2012 Physica B 407 2811

    [40]

    Hua M Y, Li Y M, Li X 2011 J. Synth. Cryst. 40 1573 (in Chinese) [华熳煜, 李益民, 李夏 2011 人工晶体学报 40 1573]

    [41]

    Stampfl C, Walle C G V D 1999 Phys. Rev. B:Condens. Matter 59 5521

    [42]

    Perdew J P, Levy M 1983 Phys. Rev. Lett. 51 1884

    [43]

    Wan H, Xu L, Huang W Q, Huang G F, He C N, Zhou J H, Peng P 2014 Appl. Phys. A 116 741

    [44]

    Yang K, Li D F, Huang W Q, Xu L, Huang G F, Wen S 2017 Appl. Phys. A 123 96

    [45]

    Zhao Z Y, Liu Q J, Zhu Z Q, Zhang J 2008 Acta Phys. Sin. 57 3760 (in Chinese) [赵宗彦, 柳清菊, 朱忠其, 张瑾 2008 物理学报 57 3760]

    [46]

    Li J, Zhang Y C, Zhang M 2012 Mater. Lett. 79 136

  • [1]

    Fujishima A, Honda K 1972 Nature 238 37

    [2]

    Su J, Lin Z, Chen G 2016 Appl. Catal. B:Environ. 186 127

    [3]

    Li C, Chen G, Sun J, Rao J, Han Z, Hu Y, Xing W, Zhang C 2016 Appl. Catal. B:Environ. 188 39

    [4]

    Lou S, Jia X, Wang Y, Zhou S 2015 Appl. Catal. B:Environ. 176 586

    [5]

    He Y R, Yan F F, Yu H Q, Yuan S J, Tong Z H, Sheng G P 2014 Appl. Energ. 113 164

    [6]

    Osterloh F E 2008 Chem. Mater. 20 35

    [7]

    Ran J, Zhang J, Yu J, Jaroniec M, Qiao S Z 2014 Chem. Soc. Rev. 43 7787

    [8]

    Zhao Z, Liu Q 2008 J. Phys. D:Appl. Phys. 41 025105

    [9]

    Tian Z, Liang C, Liu J, Zhang H, Zhang L 2011 J. Mater. Chem. 21 18242

    [10]

    Li D, Haneda H 2003 Chemosphere 51 129

    [11]

    Zhu J, Chen F, Zhang J, Chen H, Anpo M 2006 J. Photochem. Photobiol. A:Chem. 180 196

    [12]

    Qin L Z, Liang H, Liao B, Liu A D, Wu X Y, Sun J 2013 Nucl. Instrum. Meth. Phys. Res. Sect. B 307 385

    [13]

    Guo M, Du J 2012 Phys. Rev. B:Condens. Matter 407 1003

    [14]

    Impellizzeri G, Scuderi V, Romano L, Sberna P M, Arcadipane E, Sanz R, Scuderi M, Nicotra G, Bayle M, Carles R 2014 J. Appl. Phys. 116 173507

    [15]

    Liu G, Yang H G, Wang X, Cheng L, Pan J, Lu G Q, Cheng H M 2009 J. Am. Chem. Soc. 131 12868

    [16]

    Pan J H, Zhang X, Du A J, Sun D D, Leckie J O 2008 J. Am. Chem. Soc. 130 11256

    [17]

    Wang D H, Jia L, Wu X L, Lu L Q, Xu A W 2012 Nanoscale 4 576

    [18]

    Zhang K, Wang X, Guo X, He T, Feng Y 2014 J. Nanopart. Res. 16 2246

    [19]

    Zhang R, Wang Q, Liang J, Li Q, Dai J, Li W 2012 Phys. B:Condens. Matter 407 2709

    [20]

    Anpo M, Takeuchi M 2003 J. Catal. 216 505

    [21]

    Fujii H, Inata K, Ohtaki M, Eguchi K, Arai H 2001 J. Mater. Sci. 36 527

    [22]

    Hakuta Y, Hayashi H, Arai K 2004 J. Mater. Sci. 39 4977

    [23]

    Kapusuz D, Kalay Y E, Park J, Ozturk A 2015 J. Ceram. Process. Res. 16 291

    [24]

    Li Y, Yu H, Yang Y, Zheng F, Ni H, Zhang M, Guo M 2016 Ceram. Int. 42 11294

    [25]

    Xie J, Lu X, Zhu Y, Liu C, Bao N, Feng X 2003 J. Mater. Sci. 38 3641

    [26]

    Murakami R, Matsui K 1996 Wear 201 193

    [27]

    Han P D, Liang J, Yu Y, Bao H Q, Liu X G, Xu B S 2005 Rare Metal Mat. Eng. 34 56 (in Chinese) [韩培德, 梁建, 余愿, 鲍慧强, 刘旭光, 许并社 2005 稀有金属材料与工程 34 56]

    [28]

    RamíRez-Salgado J, Djurado E, Fabry P 2004 J. Eur. Ceram. Soc. 24 2477

    [29]

    Pescatori M, Quondamcarlo C 2003 Chem. Phys. Lett. 376 726

    [30]

    Du G H, Chen Q, Han P D, Yu Y, Peng L M 2003 Phys. Rev. B 67 035323

    [31]

    Wang Y, Zhang R, Li J, Li L, Lin S 2014 Nanoscale Res. Lett. 9 46

    [32]

    Wu S X, Ma Z, Qin Y N, Qi X Z, Liang Z C 2004 Acta Phys. Chim. Sin. 20 138 (in Chinese) [吴树新, 马智, 秦永宁, 齐晓周, 梁珍成 2004 物理化学学报 20 138]

    [33]

    Deng Q R, Xia X H, Guo M L, Gao Y, Shao G 2011 Mater. Lett. 65 2051

    [34]

    Colón G, Maicu M, Hidalgo M C, Navío J A 2006 Appl. Catal. B:Environ. 67 41

    [35]

    Andersson S, Wadsley A D 1962 Acta Crystallogr. 15 194

    [36]

    Segall M D, Lindan P J D, Probert M, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.:Condens. Matter 14 2717

    [37]

    Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

    [38]

    Giannozzi P, Baroni S, Bonini N, et al. 2009 J. Phys.:Condens. Matter 21 395502

    [39]

    Hua M, Li Y, Long C, Xia L 2012 Physica B 407 2811

    [40]

    Hua M Y, Li Y M, Li X 2011 J. Synth. Cryst. 40 1573 (in Chinese) [华熳煜, 李益民, 李夏 2011 人工晶体学报 40 1573]

    [41]

    Stampfl C, Walle C G V D 1999 Phys. Rev. B:Condens. Matter 59 5521

    [42]

    Perdew J P, Levy M 1983 Phys. Rev. Lett. 51 1884

    [43]

    Wan H, Xu L, Huang W Q, Huang G F, He C N, Zhou J H, Peng P 2014 Appl. Phys. A 116 741

    [44]

    Yang K, Li D F, Huang W Q, Xu L, Huang G F, Wen S 2017 Appl. Phys. A 123 96

    [45]

    Zhao Z Y, Liu Q J, Zhu Z Q, Zhang J 2008 Acta Phys. Sin. 57 3760 (in Chinese) [赵宗彦, 柳清菊, 朱忠其, 张瑾 2008 物理学报 57 3760]

    [46]

    Li J, Zhang Y C, Zhang M 2012 Mater. Lett. 79 136

  • 引用本文:
    Citation:
计量
  • 文章访问数:  1400
  • PDF下载量:  410
  • 被引次数: 0
出版历程
  • 收稿日期:  2017-11-01
  • 修回日期:  2018-01-04
  • 刊出日期:  2019-03-20

第一性原理研究Mn和Cu掺杂六钛酸钾(K2Ti6O13)的电子结构和光学性质

    基金项目: 

    国家自然科学基金(批准号:11574108,21103224)和河北省自然科学基金重点专项(批准号:E2016202406)资助的课题.

摘要: 六钛酸钾(K2Ti6O13)是宽带隙半导体光催化材料,只能响应波长较短的紫外光.为了使K2Ti6O13对可见光响应,本文采用第一性原理方法,研究过渡金属Mn和Cu掺杂改性后K2Ti6O13的电子结构和光学性质.计算结果表明:Mn,Cu掺杂后K2Ti6O13禁带中出现了杂质能级,这些杂质能级由O 2p和Ti 3d与Mn 3d或Cu 3d态杂化而成.对于Mn掺杂的K2Ti6O13,其带隙值变小,位于能带中间的杂质能级可作为电子跃迁的桥梁,从而实现了对可见光的吸收.对于Cu掺杂的K2Ti6O13,其带隙值虽略有增大,但是若考虑将与价带相连的杂质能级,带隙值将大大减小,且此杂质能级可抑制光生载流子的复合,使得掺杂后K2Ti6O13吸收带边红移至可见光区并在可见光范围内吸收强度明显增强.总的而言,Mn,Cu的掺杂实现了钛酸钾对可见光的吸收,同时Cu掺杂的效果要优于Mn掺杂的效果.研究结果对K2Ti6O13在光催化领域上的应用具有重要的意义.

English Abstract

参考文献 (46)

目录

    /

    返回文章
    返回