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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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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
Acta Phys. Sin., 2021, 70(21): 218504.
doi: 10.7498/aps.70.20210956
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  • Abstract

    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.

    Authors and contacts

    • 1.

      State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai 200241, China

    • 2.

      College of Chemistry and Molecular Sciences, Wuhan University, Wuhan 430072, China

    • 3.

      Collaborative Innovation Center of Extreme Optics, Shanxi University, Taiyuan 030006, China

      • 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

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

    DownLoad: Full-Size Img PowerPoint

    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

    Figure 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.

    DownLoad: Full-Size Img PowerPoint

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

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

    DownLoad: Full-Size Img PowerPoint

    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

    Figure 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.

    DownLoad: Full-Size Img PowerPoint

    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

    Figure 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.

    DownLoad: Full-Size Img PowerPoint

    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)

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

    DownLoad: Full-Size Img PowerPoint

    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/eV∆W1/eVEb1/(meV·Å–2)W2/eV∆W2/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
    DownLoad: 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/eV∆W1/eVEb1/(meV·Å–2)W0/eVW2/eV∆W2/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
    DownLoad: 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/eV∆W/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
    DownLoad: CSV
  • [1]

    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]

    Li R K, Musumeci P 2014 Phys. Rev. Appl. 2 024001Google Scholar

    [5]

    Dandey V P, Budell W C, Wei H, Bobe D, Maruthi K, Kopylov M, Eng E T, Kahn P A, Hinshaw J E, Kundu N, Nimigean C M, Fan C, Sukomon N, Darst S A, Saecker R M, Chen J, Malone B, Potter C S, Carragher B 2020 Nat. Methods 17 897Google Scholar

    [6]

    Fan X, Cao D, Kong L, Zhang X 2020 Nat. Commun. 11 3618Google Scholar

    [7]

    Michelato P 1997 Nucl. Instrum. Meth. A 393 455Google Scholar

    [8]

    Musumeci P, Giner Navarro J, Rosenzweig J B, Cultrera L, Bazarov I, Maxson J, Karkare S, Padmore H 2018 Nucl. Instrum. Meth. A 907 209Google Scholar

    [9]

    Bhide G K, Ghosh C 1977 Physics of Thin Films (Vol. 59) (Amsterdam: Elsevier) pp123−142
    [10]

    Cultrera L, Bazarov I, Bartnik A, Dunham B, Karkare S, Merluzzi R, Nichols M 2011 Appl. Phys. Lett. 99 152110Google Scholar

    [11]

    Murtaza G, Ullah M, Ullah N, Rani M, Muzammil M, Khenata R, Ramay S M, Khan U 2016 Bull. Mater. Sci. 39 1581Google Scholar

    [12]

    Dowell D H, Bazarov I, Dunham B, Harkay K, Hernandez-Garcia C, Legg R, Padmore H, Rao T, Smedley J, Wan W 2010 Nucl. Instrum. Meth. A 622 685Google Scholar

    [13]

    Wang G, Pandey R, Moody N A, Batista E R 2017 J. Phys. Chem. C 121 8399Google Scholar

    [14]

    Decker R W 1969 Advances in Electronics and Electron Physics (Vol. 28) (Amsterdam: Elsevier) pp357–365
    [15]

    Sommer A H 1973 Appl. Optics 12 90Google Scholar

    [16]

    Akram M, Bashir S, Jalil S A, ElKabbash M, Aumayr F, Ajami A, Husinsky W, Mahmood K, Rafique M S, Guo C 2019 Opt. Mater. Express 9 3183Google Scholar

    [17]

    Peng X, Wang Z, Liu Y, Manos D M, Poelker M, Stutzman M, Tang B, Zhang S, Zou J 2019 Phys. Rev. Appl. 12 064002Google Scholar

    [18]

    Buzulutskov A, Breskin A, Chechik R, Prager M, Shefer E 1997 Nucl. Instrum. Meth. A 387 176Google Scholar

    [19]

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