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

doi:10.6023/A23050210

化学学报 ›› 2023, Vol. 81 ›› Issue (10): 1357-1370.DOI: 10.6023/A23050210 上一篇下一篇

研究论文

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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摘要/Abstract

功函可调硼烯基电极材料可有效提升载流子的迁移效率, 因此对于最大化器件的能量转换效率及性能至关重要. 基于第一性原理密度泛函理论, 研究了碱(土)金属吸附双层α-硼烯(M/DBBP; M=Li~Cs; Be~Ba)纳米复合材料的几何、稳定性、电子结构和功函随M电离能(IP)的变化规律. 结果表明, 所研究的10个M/DBBP体系均是热、动力学稳定的. M/DBBP体系的M—B键长、结合能、吸附原子与DBBP之间的电子转移和功函均与吸附原子IP呈(近)线性关系. 由于Li和Be的尺寸非常小, 其大幅增加的M—B成键区域导致Li/DBBP和Be/DBBP的结合能偏离了与其吸附原子IP之间的线性关系. 由于Ca/DBBP中层间区域形成了独特的多中心键, 使得Ca/DBBP的层间相互作用强度显著高于其余9个体系. M/DBBP保持了金属性, 碱(土)金属原子与DBBP之间的成键方式均为离子键. 此外, 吸附原子向基体转移的电荷数和诱导偶极矩均随吸附原子IP的减小而增加, 是碱(土)金属/DBBP功函降低的主要原因. 本研究揭示了M/DBBP复合体的几何、稳定性、电子结构和功函的变化规律, 为深入认识上述科学问题, 以及实验上设计功函可调的硼烯基电极材料提供理论依据.

关键词: 双层硼烯, 功函, 吸附, 电子结构, 结合能

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

引用此文

郑冰, 王喆, 何静, 张姣, 戚文博, 张梦圆, 于海涛. 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[J]. 化学学报, 2023, 81(10): 1357-1370.

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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图/表 13

图1. (a)褶皱的双层α-硼烯(DBBP), (b)~(k) M吸附DBBP (M=Li~Cs; Be~Ba)的几何结构; Ecoh和Eb分别代表DBBP体系的内聚能和M/DBBP体系的结合能; LB和L分别代表DBBP和每个M/DBBP体系的平均B—B键长和M—B键长; 黄色球和紫色球分别表示上层和下层硼原子, 其他颜色的球代表吸附原子

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

图2. DBBP表面预设的四个吸附位点(H, F, B和T)的示意图; 黄色球表示硼原子

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

图3. 碱金属(Li~Cs)和碱土金属(Be~Ba)的电离能(IP)随M—B平均键长(L)的变化趋势

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

表1. DBBP和Mn/DBBP体系的层间距(D)、平均层间距(Da)和层间B—B键长(L), $\bar{L}_{1~3}$和$\bar{L}_{1~4}$分别代表L1~L3和L1~L4的平均值a

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

图4. (a)碱金属/DBBP和(b)碱土金属/DBBP的结合能(Eb)和M—B平均键长随吸附原子IP的变化趋势

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

图5. (a) 碱金属/DBBP和(b) 碱土金属/DBBP的ΔEDBBP、EM-DBBP′和Eb

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

图6. (a)碱金属/DBBP和(b)碱土金属/DBBP中吸附原子M、NB和RB的Hirshfeld电荷随IP的变化趋势图, NB和RB的电荷的纵坐标均采用相同的标尺

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

图7. (a) M/DBBP的几何结构示意图、(b) DBBP和(c)~(g)碱金属/DBBP中M—B键和B—B键的ELF切面图

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

图8. (a) Be/DBBP, (b) Mg/DBBP, (c) Ca/DBBP, (d) Sr/DBBP和(e) Ba/DBBP中M—B键和B—B键的ELF切面图

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

图9. (a)碱金属/DBBP中吸附原子和硼原子的总态密度、(b)碱金属/DBBP中层间成键硼原子的分态密度和(c)吸附前后的Li原子和Li/DBBP中邻位硼的分态密度; Bp1~3表示层间B1—B2, B3—B4和B5—B6键中的六个硼原子, Bp4表示层间B12—B13键中的两个硼原子

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

图10. (a) M/DBBP (M=Li~Cs)和(b) M/DBBP (M=Be~Ba)的功函随吸附原子电离能的变化趋势

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

图11. (a)碱金属/DBBP和(b)碱土金属/DBBP的EF和Evac

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

图12. (a)碱金属/DBBP和(b)碱土金属/DBBP的EF随着吸附原子总电荷(Qtotal)的变化趋势; (c)碱金属/DBBP和(d)碱土金属/DBBP的Evac随诱导偶极矩的变化趋势

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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