Structure and Work Function of Alkaline (Earth) Metal-Bilayer α-Borophene Nanocomposite: A Theoretical Study

doi:10.6023/A23050210

Acta Chimica Sinica ›› 2023, Vol. 81 ›› Issue (10): 1357-1370.DOI: 10.6023/A23050210 Previous Articles Next Articles

Original article

碱(土)金属/双层α-硼烯纳米复合体的结构和功函性质的理论研究

郑冰^*(), 王喆^†, 何静^†, 张姣, 戚文博, 张梦圆, 于海涛^*()

黑龙江大学化学化工与材料学院功能无机材料化学教育部重点实验室哈尔滨 150080

投稿日期:2023-05-06 发布日期:2023-06-27
作者简介:
^†作者对文章贡献一致
基金资助:
国家自然科学基金(21601054); 中国博士后科学基金(2020M670935); 黑龙江省省属高校基本科研业务费科研项目(2021-KYYWF0009); 国家大学生创新创业训练计划项目(202210212029); 国家大学生创新创业训练计划项目(2022041); 国家大学生创新创业训练计划项目(202310212033)

Structure and Work Function of Alkaline (Earth) Metal-Bilayer α-Borophene Nanocomposite: A Theoretical Study

Bing Zheng(), Zhe Wang^†, Jing He^†, Jiao Zhang, Wenbo Qi, Mengyuan Zhang, Haitao Yu()

Key Laboratory of Functional Inorganic Material Chemistry (Ministry of Education), School of Chemistry and Materials Science, Heilongjiang University, Harbin 150080

Received:2023-05-06 Published:2023-06-27
Contact: *E-mail: zhengbing@hlju.edu.cn (B. Zheng); yuhaitao@hlju.edu.cn (H. T. Yu)
About author:
^†The authors contributed equally to this work
Supported by:
National Natural Science Foundation of China(21601054); Project funded by China Postdoctoral Science Foundation(2020M670935); Fundamental Research Funds for the Provincial Universities(2021-KYYWF0009); Training Program of Innovation and Entrepreneurship for Undergraduates of China(202210212029); Training Program of Innovation and Entrepreneurship for Undergraduates of China(2022041); Training Program of Innovation and Entrepreneurship for Undergraduates of China(202310212033)

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Abstract

Work function-adjustable borophene-based electrode materials are of significant importance for achieving the maximum energy conversion efficiency of electronic devices owing to their vital role in efficient transferring of carriers. Accordingly, understanding the regularity in the gradation of the work function for adatom-borophene nanocomposites with diverse adatoms will facilitate the design of such materials. Herein, the structural stabilities, electronic structures, and work functions of M-decorated experimentally available bilayer α-borophene (M/DBBP; M=Li~Cs; Be~Ba) are investigated systematically. The results obtained indicate that M/DBBP are all thermodynamically and kinetically stable. Moreover, M—B bond length, binding energy (E_b), electron transfer between M and DBBP, and work function (ϕ) are linearly dependent on the ionization potential (IP) in the same adatom family for these investigated systems. Furthermore, we report the two exceptional binding energies of Li/DBBP and Be/DBBP, which deviate from abovementioned IP dependence, owing to their extremely small adatoms and the resulting significantly enhanced effective M—B bonding areas. Impressively, the forming interlayer multi-centered B—B bonds lead to a significantly enhanced interlayer interaction of Ca/DBBP relative to other nine M/DBBP systems. In addition to interpreting that the metallic M/DBBP possesses ionic sp-p and dsp-p bonds for M₁/DBBP (M₁=Li, Na, Be, Mg, Sr, and Ba) and M₂/DBBP (M₂=K, Rb, Cs, and Ca), respectively, in particular, we confirm that the positive IP dependence of ϕ for alkali (earth) metal/DBBP originates from the synergistic effect of charge rearrangement and the increasing induced dipole moment. Our predictions not only provide guidance to the experimental efforts towards the realization of work function-adjustable borophene-based electrodes, which can be utilized as cathode materials in electronic devices, but also present a rational understanding of the bonding rules between varying alkali (earth) metal adatoms and bilayer α-borophene.

Key words: bilayer borophene, work function, adsorption, electronic structure, binding energy

Cite this article

Bing Zheng, Zhe Wang, Jing He, Jiao Zhang, Wenbo Qi, Mengyuan Zhang, Haitao Yu. Structure and Work Function of Alkaline (Earth) Metal-Bilayer α-Borophene Nanocomposite: A Theoretical Study[J]. Acta Chimica Sinica, 2023, 81(10): 1357-1370.

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Fig. & Tab. 13

Figure 1. (a) Buckled bilayer α-borophene (DBBP), (b)~(k) M/DBBP (M=Li~Cs; Be~Ba); Ecoh and Eb represent the cohesive energy and binding energy of the DBBP matrix and M/DBBP, respectively; LB and L refer to the average B—B and M—B bond lengths of DBBP and each M/DBBP configuration, respectively; yellow and purple spheres represent top and bottom layer boron atoms, respectively, the other colored spheres represent the adatoms

Figure 2. Top views of the four considered adsorption sites (H, F, B, and T) on DBBP; yellow spheres represent boron atoms

Figure 3. Average M—B bond length (L) of M/DBBP as a function of ionization potential (IP) of isolated alkali metal (Li~Cs) and alkaline earth metal (Be~Ba) adatoms

Structure	D/nm	D_a/nm	L/nm				$\bar{L}_{1~3}$/nm	$\bar{L}_{1~4}$/nm	Ref．
Structure	D/nm	D_a/nm	L₁	L₂	L₃	L₄	$\bar{L}_{1~3}$/nm	$\bar{L}_{1~4}$/nm	Ref．
DBBP	0.154	0.286	—	—	—	—	—	—	[32]
DBBP	0.154	0.286	0.180	0.180	0.190	—	0.184	0.184	This study
Li/DBBP	0.147	0.260	—	—	—	—	—	—	[32]
Li/DBBP	0.152	0.281	0.180	0.182	0.179	0.202	0.181	0.186	This study
Na/DBBP	0.151	0.287	0.180	0.184	0.179	0.198	0.181	0.185	This study
K/DBBP	0.151	0.281	0.180	0.184	0.179	0.198	0.181	0.185	This study
Rb/DBBP	0.151	0.276	0.180	0.184	0.179	0.197	0.181	0.185	This study
Cs/DBBP	0.155	0.283	0.181	0.186	0.179	0.197	0.182	0.186	This study
Be/DBBP	0.145	0.264	0.178	0.186	0.190	0.193	0.185	0.187	This study
Mg/DBBP	0.151	0.281	0.181	0.183	0.177	0.191	0.180	0.183	This study
Ca/DBBP	0.155	0.261	0.187^b	0.175	0.176	0.203	0.179	0.185	This study
Sr/DBBP	0.137	0.272	0.181	0.178	0.180	0.194	0.179	0.183	This study
Ba/DBBP	0.146	0.289	0.181	0.182	0.177	0.191	0.180	0.183	This study

Table 1. Inter-layer distances (D), average inter-layer distances (Da), and bond lengths (L) of interlayer B—B bonds in DBBP and Mn/DBBP systems, $\bar{L}_{1~3}$ and $\bar{L}_{1~4}$ represent the average values of L1~L3 and L1~L4, respectively

Figure 4. (a) Binding energy (Eb) of alkali metal/DBBP and (b) alkaline earth metal/DBBP as a function of average M—B bond length (L) at different IPs of adatoms

Figure 5. Calculated ΔEDBBP, EM-DBBP′, and Eb of (a) alkali metal/DBBP and (b) alkaline earth metal/DBBP

Figure 6. Hirshfeld charges of adatoms M, NB, and RB in (a) alkali metal/DBBP and (b) alkaline earth metal/DBBP as a function of IP, Y-axes for NB and RB indicate uniform scales

Figure 7. (a) Schematic diagram of the geometric structure of M/DBBP, electron localization function (ELF) slices of M—B and B—B bonds in (b) DBBP, and (c)~(g) alkali metal/DBBP

Figure 8. ELF slices of M—B and B—B bonds in (a) Be/DBBP, (b) Mg/DBBP, (c) Ca/DBBP, (d) Sr/DBBP, and (e) Ba/DBBP

Figure 9. (a) TDOSs of adatoms and boron atoms of alkali metal/DBBP, (b) PDOSs of the interlayer bonded boron atoms of alkali metal/DBBP, and (c) PDOSs of Li adatoms and NB of Li/DBBP; Bp1~3 represent the six boron atoms in interlayer B1—B2, B3—B4, and B5—B6 bonds, Bp4 represent the two boron atoms in interlayer B12—B13 bonds

Figure 10. (a) Work functions (?) of M/DBBP (M=Li~Cs) and (b) M/DBBP (M=Be~Ba) as a function of the IP of M

Figure 11. EF and Evac of (a) alkali metal/DBBP and (b) alkaline earth metal/DBBP

Figure 12. EF of (a) alkali metal/DBBP and (b) alkaline earth metal/DBBP as a function of the total charge of adatom (Qtotal); Evac of (c) alkali metal/DBBP and (d) alkaline earth metal/DBBP as a function of the induced dipole moment

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碱(土)金属/双层α-硼烯纳米复合体的结构和功函性质的理论研究

Structure and Work Function of Alkaline (Earth) Metal-Bilayer α-Borophene Nanocomposite: A Theoretical Study

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