Monolayer, Bilayer, and Heterostructure of Arsenene as Potential

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C: Physical Processes in Nanomaterials and Nanostructures

Monolayer, Bilayer, and Heterostructure of Arsenene as Potential Anode Materials for Magnesium-Ion Batteries: A First-Principles Study Xiaojuan Ye, Gui-Lin Zhu, Jin Liu, Chunsheng Liu, and Xiaohong Yan J. Phys. Chem. C, Just Accepted Manuscript • DOI: 10.1021/acs.jpcc.9b02399 • Publication Date (Web): 05 Jun 2019 Downloaded from http://pubs.acs.org on June 5, 2019

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The Journal of Physical Chemistry

Monolayer, Bilayer, and Heterostructure of Arsenene as Potential Anode Materials for Magnesium-Ion Batteries: A First-Principles Study Xiao-Juan Ye,a Gui-Lin Zhu,a Jin Liu,a Chun-Sheng Liu,*a and Xiao-Hong Yanab aKey

Laboratory of Radio Frequency and Micro-Nano Electronics of Jiangsu Province, College of Electronic and Optical Engineering, Nanjing University of Posts and Telecommunications, Nanjing 210023, China bSchool of Material Science and Engineering, Jiangsu University, Zhenjiang, 212013, China ABSTRACT: Magnesium-ion batteries (MIBs) have emerged as an attractive candidate for high-performance energy storage devices due to the low-cost and dendrite-free Mg metal anodes. However, the passivation layers formed on Mg anodes result in the sluggish kinetics of Mg2+ ion diffusion. Herein, we report Mg insertion materials based on arsenene as alternative anodes to Mg metal. Our first-principles calculations reveal the following findings: (1) Mg can be adsorbed on monolayer (bilayer) arsenene and arsenene/graphene heterostructure with adsorption energies in the range of 0.82-2.48 eV, suggesting Mg-adsorbed arsenene systems with good energetic stability. (2) Monolayer arsenene has a ~3 times higher specific capacity (1429.41 mA h g-1) than the arsenene bilayer and arsenene/graphene heterostructure. Among them, the arsenene monolayer possesses the lowest average open-circuit voltage. (3) In comparison with bilayer arsenene, the arsenene monolayer and heterostructure exhibit low barriers (0.08-0.33 eV) for Mg diffusion, corresponding to a fast charge/discharge capability. (4) During the magnesiation process, the small volume changes ( hexagonal ring > pentagonal ring. However, the interaction of Mg–DV2 is weaker than that of Mg–SV.

Figure 2. Top view of the adsorption sites for Mg on monolayer arsenene with (a) SV and (b) DV2. The adsorption energy (Eads) for each adsorption site is summarized in the table.

With large Mg adsorption energies, the vacancies would act potential traps in the defective region. We next consider the Mg diffusion from the vacancy to the further site along the stable adsorption sites. For the SV defect, two pathways are studied as 9

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shown in Figures 3(a) and 3(b), i.e., Path A: HS0 →VS1 →HS1 →VS2 →HS2 and Path B: HS0 →VS1 →VS3 →HS3. As Mg migration from HS0 to VS1 site, the highest diffusion barrier (1.55 eV) is found, suggesting that Mg could be trapped in the As vacancy. From VS1 to HS1 (VS3) site, the energy barrier decreases to 0.12 (0.93) eV for the migration of Mg atom. This means that the effect of the SV defect reduces rapidly for Mg to diffuse away from the vacancy. For the DV2 defect, we also investigate the process of Mg moving out from the vacancy site. As shown in Figures 3(c) and 3(d), the energy barriers are 1.09 and 1.32 eV of HD0 →HD1 and HD0 →VD1, respectively, which are much smaller than that of HS0→VS1 (1.55 eV). Thus the DV defect exhibits weaker ability to capture Mg than SV. As the distance between Mg and DV increases, the trapping effect of vacancy will be weakened.

Figure 3. The migration paths and corresponding energy barriers of Mg diffusion on arsenene with (a, b) SV and (c, d) DV2 defects.

As mentioned above, the introduction of vacancy defects significantly enhances the 10


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Mg adsorption. The vacancies create a potential trap in the defective region, leading to an increase in the diffusion barrier of Mg. Therefore, the defective arsenene will not have the advantage of fast charging and discharging. It is critical to prevent the formation of defects in arsenene for MIBs applications. 3.3 Adatom adsorption and diffusion on bilayer arsenene By far, we only consider the Mg adsorption and diffusion on monolayer arsenene. For practical applications, using the monolayer material to obtain a satisfactory electrode has the degree of challenge.36,37 Therefore, we investigate the Mg adsorption properties in bilayer arsenene. Considering the structure symmetry of bilayer arsenene, there are two typical adsorption cases: (i) Mg adsorption on the outside surface of bilayer arsenene; (ii) Mg embedded in the interlayer of bilayer arsenene. We have performed the structural relaxation for the systems of Mg incorporation into bilayer arsenene by choosing a series of adsorption sites as shown in Figure 4a.

Figure 4. (a) Top and side views of the representative adsorption sites on bilayer arsenene. (b) The total and partial DOS of Mg adsorption on sites H1, V1, and V2. The Fermi levels have been shifted to zero.

For the case of Mg adsorption on the outside surface, the stable adsorption sites are 11



H1 and V1, corresponding to the adsorption energies of 1.91 eV and 1.80 eV, respectively. Obviously, the presence of the second arsenene significantly enhances the Mg binding strength. Moreover, the Mg atom embedded in the interlayer of bilayer arsenene is prone to stay at the top of the valley site (V2). Especially, its adsorption energy is as high as 2.48 eV. In a word, these results suggest that Mg atoms are more inclined to embed in the interlayer rather than adsorption on the outside surface during the magnesiation process. When the Mg atom adsorbed on the surface or embedded in the interlayer of bilayer arsenene, it first transfers its 3s electrons to the substrate. Meanwhile, the substrate back-donates some electrons to the empty Mg–3p orbitals. As illustrated in Figure 4b, an overlapping within [-4, 0] eV between Mg–3s3p orbitals and As–4s4p orbitals suggests that the strong chemical bonds can be formed between the substrate and Mg. In particularly, the hybridizations between Mg–3s3p and As–4s4p states above the V2 site are more obvious than that on the H1 and V1 sites. Thus, the V2 site is the most stable adsorption position. In addition, due to the obvious charge transfer from Mg to the substrate, the Mg-bilayer-arsenene system is changed from semiconductor to metal (Figure 4b), providing a good electrical conduction during the charge/discharge process. We investigate the diffusion barriers of Mg on the bilayer arsenene. There are two cases for Mg diffusion (Figure 5). First is the diffusion within the interlayer, and the second one is the diffusion on the outside surface. When the Mg atom is embedded in the interlayer of bilayer arsenene, there is only one possible stable adsorption site 12


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(V2). That is to say, there is only one possible direction for Mg diffusion within the intercalated region, namely, V2 → V2 (the zigzag direction). The computed energy barrier in the interlayer is about 0.56 eV, which is much higher than that on the monolayer arsenene. However, for Mg diffusion on the outside surface of bilayer arsenene, there are two possible diffusion directions, i.e., H1→V1→H1 (the armchair direction) and H1→H1 (the zigzag direction). The diffusion barrier (0.44 eV) along the armchair direction is about 2.7 times larger than that along the zigzag direction (0.16 eV). The Mg diffusivity along the zigzag direction is about 5 × 104 times faster than that along the armchair direction at room temperature, suggesting that the presence of the second arsenene layer enhances the anisotropic diffusion feature.

Figure 5. (a) Top view of the considered migration paths for Mg. (b) Energy profile of Mg diffusion on the outside surface (H1→H1 and H1→V1→H1) and interlayer (V2→V2).

3.4 Adatom adsorption and diffusion on the heterostructure The pristine monolayer and bilayer arsenene possess band gaps with the poor electrical conductivity. In addition, the Mg diffusion on arsenene has relatively high diffusion barriers, which can be attributed to the lone-pair electrons forming the electron accumulation region. Thus, we wonder whether arsenene could be integrated with other 2D materials to transfer its nonbonding electrons. 13



The graphene is widely introduced to construct hybrid electrodes with excellent performances owing to its good electrical conductivity and mechanical resilience.38,39 Figure 6a presents the arsenene/graphene (A/G) van der Waals heterostructure composed by 6 × 6 graphene and 4 × 4 arsenene supercells. The lattice mismatch of about 3.4% is within the allowable range. Because carbon has a higher electronegativity than arsenic, partial lone-pair electrons could be transferred from arsenene to graphene.40 The Hirshfeld charge population analysis suggests that arsenene donates about 0.10 e to the graphene. Importantly, the Dirac point of graphene is still well preserved in the band gap of the A/G heterostructure (Figure 6b), which can provide a good electrical conductivity.

Figure 6. (a) Top and side views of the representative adsorption sites on the A/G heterostructure. (b) Band structures of the A/G.

We next study the Mg adsorption properties of the A/G. Mg can be adsorbed at the arsenene side (Mg/A/G), graphene side (A/G/Mg), and interface (A/Mg/G). As shown in Figure 6a, several different adsorption sites of Mg adatom are considered. Some of the characteristics are summarized in Table S2. First, the Mg/A/G system is energetically more favorable compared with the A/G/Mg (A/Mg/G) system. The most 14


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stable adsorption site for the Mg atom on Mg/A/G is the H3 site, which is similar to that on the pristine monolayer arsenene. Second, because of the synergistic effect, the presence of graphene significantly enhances the Mg binding strength over that of monolayer arsenene only. However, compared to Mg adsorption on the pristine graphene (0.32 eV), the heterostructure cannot evidently improve the bonding strength between graphene and Mg. Finally, the adsorption energies (1.41–1.60 eV) of Mg in the Mg/A/G and A/Mg/G systems are comparable with those in the Ti3C2 sheet-based material (~1.40 eV) and borophene (~2.0 eV).41,42

Figure 7. The partial DOS of (a) Mg/A/G and (b) A/Mg/G. The Fermi levels have been shifted to zero.

To clarify the adsorption mechanism, we further discuss the Hirshfeld charge analysis (Table S2) and PDOS (Figure 7). Although the Mg atom donates the least electrons (~0.16 e) to the substrate in the Mg/A/G system, the heterostructure back-donates the most electrons (~0.20 e) to the empty Mg–3p orbitals. Indeed, the hybridization between Mg–3s3p and As–3p orbitals in the Mg/A/G system is stronger than that in the A/Mg/G. Thus, the Mg/A/G system is energetically most stable among 15



the three adsorption cases.

Figure 8. (a) Top view of the diffusion paths and (b) energy profiles of Mg diffusions on the A/G heterostructure.

Since the Mg/A/G and A/Mg/G systems are energetically more stable than the A/G/Mg system, we only consider one Mg atom diffusion on the outside surface of arsenene and in the interlayer of A/G. When Mg diffusion on the outside surface of arsenene, two typical diffusion pathways (H3 → H3 and H3 → V3 → H3) between energetically favorable adsorption sites are set to calculate the corresponding energy barriers (Figure 8a). Obviously, the Mg diffusion barrier (0.15 eV) along the armchair direction (H3→V3→H3) is about 2.0 times larger than that along the zigzag direction (H3 → H3) (Figure 8b), indicating Mg is relatively easy to diffuse along the zigzag direction. For the diffusion of Mg in the interlayer of A/G (H4→H4 and H4→V4→ H4), the energy barrier (0.17 eV) of Mg diffusion along the zigzag direction is comparable with that along the armchair direction (0.20 eV). The mobility of Mg in the interlayer (on the outside surface of arsenene) along the zigzag direction is estimated to be about 3.0 (15.0) times faster than that in the armchair direction at room temperature. Owing to the transfer of lone-pair electrons from arsenene to graphene, the 16


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internal electric field could be formed in the interlayer (Figure S2), which will be beneficial to the Mg adsorption on the outside surface and within the interlayer of the A/G. Therefore, the diffusion barriers of Mg are lower than that on the pristine arsenene monolayer. Especially, the energy barrier of Mg diffusion on the outside of arsenene in the A/G is only 0.08 eV which is comparable to that of phosphorene (0.09 eV). Clearly, the synergistic effect not only enhances the Mg binding strength but also reduces the diffusion barrier. 3.5 Theoretical specific capacity and voltage profile The ion-specific capacity is another important factor in evaluating the feasibility of electrode materials. As shown in Figure S3, in the case of Mg atoms adsorbed on monolayer (bilayer) arsenene and A/G heterostructure, the first and second layer of Mg are adsorbed above the most stable and metastable positions, respectively. Regrettably, for the third layer adsorption, the geometric configuration becomes unstable due to the substantial structural destruction. To further investigate the stability of the intermediate phases, the formation energies for Mg/substrate systems at each Mg concentration are calculated by the following equation: 𝐸f = (𝐸Mgx ― substrate ― 𝐸substrate ― 𝑥𝐸Mg) (𝑥 + 1)

(3)

where 𝐸Mgx ― substrate and 𝐸substrate are the energies of the Mgx–substrate and substrate, respectively. 𝐸Mg represents the energy of per atom of bulk Mg. The convex hulls of 𝐸f are shown in Figure S4. The compounds located on the hull are thermodynamically stable, whereas those above the hull are metastable. The systems of MgxAs (x = 0.25, 0.75, 1.0, 2.0) and MgxAsC2.25 (x = 0.27, 0.78) all lie on the 17



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convex hull, indicating that the adsorption of one and two layers of Mg is energetically stable. During the magnesiation process, the formation of Mg clusters on these substrates could be nucleation centers for the dendrite growth. Therefore, the possibility of small Mg clusters formation on monolayer (bilayer) arsenene and heterostructure is explored. As shown in Figure S5, we study the stability of four Mg atoms dispersed uniformly or clustered on these substrates. Clearly, the isolated configurations are lower in energy than the clustered ones, indicating that the clustering of Mg atoms would not occur. According to these results, the specific capacity (C) is calculated by the following equation:43,44 C

z  xmax  F M Substrate

(4)

where z is the valance number (z = 2 for Mg), xmax is the highest Mg concentration, F is the Faraday constant, and Msubstrate is the atomic mass of the substrate. Therefore, the monolayer (bilayer) arsenene and A/G heterostructure can reach saturation at Mg2As (Mg0.75As) and Mg0.78AsC2.25 configurations with specific capacities of 1429.41 (536.60) and 409.90 mA h g-1, respectively. Especially, Mg exhibits a higher specific capacity on monolayer arsenene than the theoretical capacities of phosphorene (865 mA h g-1),16 MnSb2S4 (879 mA h g-1),33 and Ti2C (687 mA h g-1).41 The open-circuit voltage (OCV) is also an important parameter for rechargeable batteries. The OCVs can be obtained by calculating the average voltage (U) within the concentration range of x1 < x < x2:43,44 U

E (Mg x1 -Substrate)  ( x2  x1 ) EMg  E (Mg x2 -Substrate) 2( x2  x1 )e

(5) 18


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where E (Mg x -Substrate) and E (Mg x -Substrate) are 1

2

the

total

energies

of

the

Mg-adsorbed substrates at the Mg concentrations of x1 and x2, respectively. EMg represents the total energy per atom in the bulk Mg crystal. As depicted in Figures 9(a) 9(b), and 9(c), when the concentration increases, the values of U show decrease tendency due to the enhanced repulsion forces among neighboring Mg ions. The average electrode potentials of Mg-monolayer, Mg-bilayer, and Mg-heterostructure systems by numerically averaging the potential profile are 0.83, 1.06, and 0.86 V, respectively, which are comparable with those for Mg-phosphorene (0.833 V) and Mg-NbSe2 (1.30 V) systems.16,45 In addition, the average electrode potentials are between those of commercial anode materials for LIBs, such as 0.11 V for graphite and 1.5 V for TiO2.46,47

19



Figure 9. Voltage profile for Mg adsorption on (a) monolayer arsenene, (b) bilayer arsenene, and (c) A/G. Variation of the lattice constant as a function of dopant concentration, x, in (d) monolayer, (e) bilayer, and (f) A/G. The large, medium, and small balls represent the Mg, As, and C atoms, respectively.

It is well known that the significant volume expansion upon magnesiation usually impairs the practical use of electrode materials.48,49 Thus, the lattice constant change as a function of magnesiation would play an important role in assessing the structural integrity of the electrode material. Figures 9(d), 9(e) and 9(f) present the change of lattice constants, (l- l0)/l0, where l and l0 are lattice constants for magnesiated substrate and pristine substrate, respectively. The lattice constants of a and b in the monolayer (bilayer) system are slightly shrinked by 5.61% (1.12%) and 5.66% (0.99%), respectively. For the heterostructure, the expansion of out-of-plane lattice constant (c) is 15.4%. Therefore, the maximum volume contraction and expansion of the monolayer (bilayer) arsenene and A/G heterostructure are about 10.9% (2.1%) and 15.4%, respectively. In contrast to the significant volume expansion of bulk Bi (100%) during Mg insertion/deinsertion processes,50 arsenene-based materials would prolong the cycle life of the battery, suggesting that nanostructured materials can improve the performances of electrodes for MIBs. Furthermore, we perform the ab initio molecular dynamics simulation based on a canonical ensemble to further confirm the thermal stability of Mg2As, Mg0.75As and Mg0.78AsC2.25. The final snapshots of atomistic structures after 5.0 ps at the temperature of 300 K are presented in Figure S6. Clearly, these systems can thermally withstand without structure reconstructions and bonds broken. Due the low toxicity of grey arsenic, the arsenene is a promising material for next-generation electronic and 20


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optoelectronic applications.51,52 Recent synthesis of arsenene nanosheets53 may pave the way for the development of arsenene-based anode materials in MIBs. 4. CONCLUSION To conclude, we have explored the possibility of arsenene-based anode materials for MIBs based on DFT calculations. Our results show that Mg atoms can form stable adsorption on monolayer arsenene with low diffusion barriers (0.21–0.33 eV). The specific capacity (1429.41 mA h g-1) of monolayer arsenene is higher than those for most existing anode materials in MIBs. However, the introduction of single and double vacancies in monolayer arsenene can significantly enhance the Mg binding energy and thus degrade the performance of Mg diffusion capability. Therefore, it is essential to avoid the formation of defects in the experimental fabrication of arsenene. Compared with pristine arsenene monolayer, bilayer arsenene (536.60 mA h g-1) and A/G heterostructure (409.90 mA h g-1) have smaller theoretical specific capacities. Furthermore, during magnesiation, the small volume changes of monolayer, bilayer, and heterostructure of arsenene are beneficial for a long cycle of charging/discharging. We hope these results may provide a useful reference for the rational design of potential anodes based on 2D arsenene-based materials. ASSOCIATED CONTENT Supporting Information The relaxed atomic structures of monolayer arsenene with vacancy defects; calculated formation energies for defective arsenene; calculated adsorption energies of Mg on A/G, electrons transfer from Mg to the substrate, and back-donation of electrons from 21



the substrate to the Mg–3p orbitals; the electrostatic potentials for the A/G heterostructure; the geometric structures of Mg adsorption on the monolayer, bilayer, and heterostructure; calculated convex hulls of Mg-adsorbed systems; four Mg atoms isolated or clustered on the substrates; the molecular dynamics simulations of Mg adsorption. AUTHOR INFORMATION Corresponding Authors *E-mail: [email protected] (C.-S.L.) ORCID Chun-Sheng Liu: 0000-0001-8856-9581

Conflicts of interest There are no conflicts to declare. ACKNOWLEDGMENT This work is supported by the Jiangsu Specially Appointed Professor Plan, the National Natural Science Foundation of China (Grant No. 11704198), the Natural Science Foundation of Jiangsu Province (Grant No. BK20150826), and the Scientific Research Foundation of Nanjing University of Posts and Telecommunications (Grant Nos. NY215035 and NY217038). REFERENCES (1) Armand, M.; Tarascon, J. M. Building Better Batteries. Nature 2008, 451, 652-657. (2) Tang, Y. X.; Zhang, Y. Y.; Li, W. L.; Ma, B.; Chen, X. D. Rational Material 22


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Monolayer, Bilayer, and Heterostructure of Arsenene as Potential

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