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氮掺杂对锐钛矿相TiO2的电子结构及光学性质的影响研究

尹翔鹭 滕艾均 曾泽华 张东彬 代宇 毋伟

尹翔鹭, 滕艾均, 曾泽华, 张东彬, 代宇, 毋伟. 氮掺杂对锐钛矿相TiO2的电子结构及光学性质的影响研究[J]. 钢铁钒钛, 2022, 43(2): 1-6. doi: 10.7513/j.issn.1004-7638.2022.02.001
引用本文: 尹翔鹭, 滕艾均, 曾泽华, 张东彬, 代宇, 毋伟. 氮掺杂对锐钛矿相TiO2的电子结构及光学性质的影响研究[J]. 钢铁钒钛, 2022, 43(2): 1-6. doi: 10.7513/j.issn.1004-7638.2022.02.001
Yin Xianglu, Teng Aijun, Zeng Zehua, Zhang Dongbin, Dai Yu, Wu Wei. Study of electronic structures and optical properties of N-doped anatase TiO2[J]. IRON STEEL VANADIUM TITANIUM, 2022, 43(2): 1-6. doi: 10.7513/j.issn.1004-7638.2022.02.001
Citation: Yin Xianglu, Teng Aijun, Zeng Zehua, Zhang Dongbin, Dai Yu, Wu Wei. Study of electronic structures and optical properties of N-doped anatase TiO2[J]. IRON STEEL VANADIUM TITANIUM, 2022, 43(2): 1-6. doi: 10.7513/j.issn.1004-7638.2022.02.001

氮掺杂对锐钛矿相TiO2的电子结构及光学性质的影响研究

doi: 10.7513/j.issn.1004-7638.2022.02.001
详细信息
    作者简介:

    尹翔鹭(1990—),男,山东潍坊人,研究生,工程师,主要研发方向:纳米功能材料,E-mail:Xiangluyin@163.com

  • 中图分类号: TF823,TQ426

Study of electronic structures and optical properties of N-doped anatase TiO2

  • 摘要: 通过氮原子取代不同位置的Ti或者O原子,构建了三种不同掺杂结构的氮掺杂TiO2:O-Ti-N、Ti-O-N和N-Ti-N。基于密度泛函理论,第一性原理计算研究了三种氮掺杂结构对于TiO2的晶体结构、能带结构、态密度和光学性质的影响。研究结果表明:三种掺杂结构都可以稳定地存在于TiO2中,符合文献报道。氮原子的掺杂显著降低了TiO2的禁带宽度。由于N 2p和O 2p之间的杂化作用,在禁带区域形成杂质能级,降低了激发电子向导带跃迁所需的能量。Ti-O-N掺杂结构的TiO2吸收光谱发生了明显的红移现象,说明该结构更有利于提高TiO2在可见光范围的光催化活性。
  • 图  1  晶体结构示意

    (a)纯TiO2;(b)O-Ti-N;(c)Ti-O-N;(d)N-Ti-N

    Figure  1.  Schematic diagram of crystal structure

    图  2  纯TiO2和氮掺杂TiO2的能带结构

    Figure  2.  The energy band structure of pure TiO2 and N-doped TiO2

    (a) TiO2;(b) O-Ti-N;(c) Ti-O-N;(d) N-Ti-N

    图  3  纯TiO2和氮掺杂TiO2的态密度

    Figure  3.  The density of state of pure TiO2 and N-doped TiO2

    (a)TiO2;(b)O-Ti-N;(c)Ti-O-N;(d)N-Ti-N

    图  4  纯TiO2和氮掺杂TiO2的介电函数实部

    Figure  4.  The real part of dielectric function of pure TiO2 and N-doped TiO2

    图  5  纯TiO2和氮掺杂TiO2的介电函数虚部

    Figure  5.  The imaginary part of dielectric function of pure TiO2 and N-doped TiO2

    图  6  纯TiO2和氮掺杂TiO2的吸收光谱

    Figure  6.  The absorption spectrum of pure TiO2 and N-doped TiO2

    表  1  TiO2和氮元素掺杂TiO2优化后的晶胞参数和总能量

    Table  1.   Optimized unit cell parameters and total energy of pure TiO2 and N-doped TiO2

    类型a/nmb/nmc/nmV/nm3E0/eV
    TiO20.7787100.7787100.9788000.593533794−365.54086917
    O-Ti-N0.7810970.7785490.9787080.595174387−363.54055310
    Ti-O-N0.7774510.7774510.9712510.587052397−353.11233872
    N-Ti-N0.7823020.7782090.9816180.597601365−361.82706653
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出版历程
  • 收稿日期:  2021-12-01
  • 网络出版日期:  2022-05-11
  • 刊出日期:  2022-04-28

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