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基于MXene涂层保护Cs3Sb异质结光阴极材料的计算筛选

白亮 赵启旭 沈健伟 杨岩 袁清红 钟成 孙海涛 孙真荣

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基于MXene涂层保护Cs3Sb异质结光阴极材料的计算筛选

白亮, 赵启旭, 沈健伟, 杨岩, 袁清红, 钟成, 孙海涛, 孙真荣

Computational screening of photocathodes based on layered MXene coated Cs3Sb heterostructures

Bai Liang, Zhao Qi-Xu, Shen Jian-Wei, Yang Yan, Yuan Qing-Hong, Zhong Cheng, Sun Hai-Tao, Sun Zhen-Rong
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  • 以锑化铯(Cs3Sb)为代表的碱金属型半导体光阴极具有高量子效率、低电子发射度、光谱响应快等特点, 可作为理想的新型电子发射源. 然而Cs3Sb中碱金属敏感于含氧气体, 从而导致其结构不稳定, 工作寿命低, 影响电子发射效率. 利用超薄层状的二维材料进行涂层保护Cs3Sb基底, 有望构建新型高性能光阴极材料, 但目前仍然缺乏适合的二维材料, 能够在保护基底同时维持低功函数(W )和高量子效率. 近年来二维过渡金属碳/氮化物(MXene)材料逐渐成为研究热点, 其灵活引入的悬挂键可以很好地调控MXene材料的结构和电子特性. 本文系统构建了一系列M2CT2-Cs3Sb异质结, 基于第一性原理计算分析了过渡金属元素(M)、原子配比(M/C)、堆垛构型及悬挂键(T)等对其W的影响. 研究表明, 不同悬挂键类型对构建异质结的W影响显著, 相对于其他悬挂键(—F/—O/—Cl/—S/—NH), 带有—OH/—OCH3悬挂键构成的M2CT2-Cs3Sb异质结具有相对较低的W. 利用差分电荷密度和能级矫正分析解释了异质结W的变化原因, 即异质结界面电荷重新分布导致界面偶极方向不同, 造成电子逸出的势垒不同. 经过筛选后发现, M2C(OH)2 (M = V, Ti, Cr)和M2C(OCH3)2 (M = Ti, Cr, Nb)结构可以看作理想的涂层材料, 尤其是V2C(OH)2-Cs3Sb (W = 1.602 eV)和Ti2C(OCH3)2-Cs3Sb (W = 1.877 eV). 本研究不仅有助于深入理解MXene-Cs3Sb异质结电子结构和光学性质, 同时也为高性能光阴极材料的计算筛选提供参考依据.
    The alkali-based semiconductor cathodes, such as Cs3Sb that possesses high quantum efficiency, low electron emittance and short spectral response time, can be considered as ideal next-generation electron sources. However, the alkali-based emitters are found to be sensitive to the oxygen gases, which causes a series of problems such as structural instability, short lifetime, and reduced electron emitting efficiency. It is known that the employing of the ultra-thin layered two-dimensional (2D) materials to protect Cs3Sb basement can promote the development of novel cathodes with excellent performances. However, there is a lack of efficient 2D materials to maintain low work-function (W ) and high quantum efficiency. Recently, the MXene materials which contain layered transitional metal carbides, nitrides and carbonitrides, have attracted great attention particularly in the fields of catalysis and energy. Notably, their flexible types of dangling bonds can lead to tunable structural and electronic properties of MXene-based materials. Here in this work, the MXene-Cs3Sb heterostructures are modeled by using home-made script and systematically investigated by using first-principle calculations based on density functional theory. Further, the effects of transitional metal element (M), M/C ratio, stacking configuration and types of dangling bonds on the calculated W of heterostructures are studied. The result indicates that the type of dangling bond shows a more pronounced effect, and the MXene-Cs3Sb heterostructures with —OCH3/—OH possess lower W than other dangling bonds. The charge density difference and band alignment analysis are further used to illustrate the underlying reason for the change of W. And it is found that interlayer charge redistribution can result in different surface dipole directions, and thus emitting electrons with varying barriers. After computational screening based on the change of W, the M2C(OH)2 (M = V, Ti, Cr) and M2C(OCH3)2 (M = Ti, Cr, Nb) can be potentially considered as ideal coating materials, and especially for V2C(OH)2-Cs3Sb (W = 1.602 eV) and Ti2C(OCH3)2-Cs3Sb (W = 1.877 eV) with significantly reduced W. Finally, we believe that this work can not only give an in-depth insight into the electronic and optical properties of Cs3Sb-MXene heterostructures, but also provide the useful criteria for the computational screening of superior cathodes. Meanwhile, we further urgently expect the cooperative efforts from an experimental perspective to demonstrate the superior performances of those screened MXene-Cs3Sb photocathodes for practical applications.
      通信作者: 孙海涛, htsun@phy.ecnu.edu.cn ; 孙真荣, zrsun@phy.ecnu.edu.cn
    • 基金项目: 国家自然科学基金(批准号: 12034008, 11727810, 51873160)资助的课题
      Corresponding author: Sun Hai-Tao, htsun@phy.ecnu.edu.cn ; Sun Zhen-Rong, zrsun@phy.ecnu.edu.cn
    • Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 12034008, 11727810, 51873160).
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  • 图 1  Zr2C(NH)2结构的3种构型 (a) M-top构型; (b) X-top构型; (c) Mixed构型

    Fig. 1.  Three types of Zr2C(NH)2 structure: (a) M-top style; (b) X-top style; (c) Mixed style.

    图 2  M2CT2结构的3种构型(M-top构型, X-top构型, Mixed构型)相比于无悬挂键的M2C结构的相对能量差(ΔE/eV), 其中颜色越蓝, 表示相对能量越低, 对应的构型则越稳定

    Fig. 2.  Relative energy difference (ΔE/eV) for the M-top, X-top and mixed configurations of M2CT2 structures with respect to those of M2C structures. The blue color represents the lowest energy and stable configuration.

    图 3  M2C/M2C-Cs3Sb结构的功函数(W, eV)随M原子序数变化图

    Fig. 3.  Work-function (W, eV) of M2C and M2C-Cs3Sb structure vary with metal elements.

    图 4  Mixed型异质结示意图 (a)和(b) Model-1型和Model-2型Sc2CO2-Cs3Sb异质结; (c), (d)和(e), (f)则分别对应Ta2CS2-Cs3Sb和Zr2C(OH)2-Cs3Sb异质结. 红球, O原子; 灰球, C原子; 深紫色球, Cs原子; 浅紫色球, Sb原子; 绿球, Zr原子; 蓝球, Ta原子; 黄球, S原子; 白球, Sc/H原子; (a)中的A, B分别表示Cs3Sb基底中的Cs, Sb原子

    Fig. 4.  Mixed style of heterostructures, subgraph (a) and (b) refer to the Model-1 and Model-2 style of Sc2CO2-Cs3Sb structure, subgraph (c) and (d) to Ta2CS2-Cs3Sb, subgraph (e) and (f) to Zr2C(OH)2-Cs3Sb. The red, gray, dark purple, light purple, green, blue, yellow and white balls represent O, C, Cs, Sb, Zr, Ta, S and Sc/H atoms respectively. A and B in panel (a) refer to the Cs and Sb atoms respectively, in the Cs3Sb basement.

    图 5  (a) M2CT2-Cs3Sb结构的功函数(W, eV)随过渡金属M和悬挂键T以及(b) M2CT2结构的亲和势(EA, eV)变化图

    Fig. 5.  (a) Changes of work-function (W, eV) of M2CT2-Cs3Sb structure as a function of elements M and dangling bonds T (b) changes of work-function (W, eV) of M2CT2-Cs3Sb structure as a function of electron affinity (EA, eV) of M2CT2.

    图 6  V2CT2-Cs3Sb (T = —F/—OH)异质结的差分电荷密度图(a), (c)和能级矫正示意图(b), (d)

    Fig. 6.  Charge density difference (a), (c) and band alignment (b), (d) of V2CT2-Cs3Sb (T = —F/—OH) structures

    表 1  Sc2CO2-Cs3Sb/Ta2CS2-Cs3Sb/Zr2C(OH)2-Cs3Sb的Model-1和Model-2型异质结的功函数和层间结合能

    Table 1.  Work-function and binding energy of Sc2CO2-Cs3Sb, Zr2C(OH)2-Cs3Sb and Ta2CS2-Cs3Sb in Model-1 and Model-2

    M2CT2 M2CT2-Cs3Sb in Model-1 M2CT2-Cs3Sb in Model-2
    W0/eVW1/eVW1/eVEb1/(meV·Å–2)W2/eVW2/eVEb2/(meV·Å–2)
    Sc2CO25.484 3.547–1.937–4.161 2.096–3.388–5.705
    Ta2CS25.3834.490–0.893–6.1225.076–0.307–5.364
    Zr2C(OH)21.7012.0640.363–1.7012.0780.377–1.778
    下载: 导出CSV

    表 2  带—OH和—OCH3悬挂键的M2CT2和M2CT2-Cs3Sb结构的功函数和层间结合能

    Table 2.  Work-function and binding energy of M2CT2 and M2CT2-Cs3Sb structures with dangling bonds of —OH and —OCH3

    —OH M2C(OH)2-Cs3Sb —OCH3 M2C(OCH3)2-Cs3Sb
    W0/eVW1/eVW1/eVEb1/(meV·Å–2)W0/eVW2/eVW2/eVEb2/(meV·Å–2)
    Sc2CT21.5491.9690.05–2.036 2.8692.0250.106–2.101
    Ti2CT21.6421.897–0.022–2.2351.5711.877–0.042–1.678
    V2CT21.7431.602–0.317–2.0651.881.9650.046–1.658
    Cr2CT21.4411.813–0.106–1.8482.0881.896–0.023–2.418
    Y2CT21.3482.0960.177–3.7142.4042.1180.199–1.696
    Zr2CT21.7002.0470.128–1.7831.2672.0030.084–1.300
    Nb2CT22.0122.1260.207–2.9411.0901.904–0.015–1.265
    Mo2CT22.1531.9740.055–1.9341.6101.9610.042–2.602
    Hf2CT22.0182.3760.457–3.4411.5821.9640.045–1.219
    Ta2CT22.5112.4920.573–2.4971.3751.9520.033–1.359
    W2CT22.9622.5990.680–0.6002.7321.9460.027–1.456
    下载: 导出CSV

    表 3  V2CT2的亲和势、V2CT2-Cs3Sb结构的功函数和结合能

    Table 3.  Electron affinity of V2CT2, work-function and binding energy of V2CT2-Cs3Sb

    V2CT2 V2CT2-Cs3Sb
    EA/eVW/eVW/eVEb/(meV·Å–2)
    V2C4.6374.5252.606–5.846
    V2CF25.5425.3733.454–7.515
    V2CO26.7876.4414.522–12.23
    V2C(OH)21.7431.602–0.317–2.065
    V2CS24.4764.6382.719–5.140
    V2CCl25.5515.0853.166–7.342
    V2C(OCH3)21.881.9650.046–1.659
    V2C(NH)22.6292.5780.659–3.062
    下载: 导出CSV
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    Gaffney K J, Chapman H N 2007 Science 316 1444Google Scholar

    [2]

    Bilderback D H, Brock J D, Dale D S, Finkelstein K D, Pfeifer M A, Gruner S M 2010 New J. Phys. 12 035011Google Scholar

    [3]

    Siwick B J, Dwyer J R, Jordan R E, Miller R J D 2003 Science 302 1382Google Scholar

    [4]

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  • 收稿日期:  2021-05-20
  • 修回日期:  2021-06-15
  • 上网日期:  2021-08-15
  • 刊出日期:  2021-11-05

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