Theoretical investigation of metallic nanolayers for charge storage

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Theoretical investigation of metallic nanolayers for charge storage Applications Shivam Kansara, Sanjeev Kumar Gupta, Yogesh Sonvane, Tanveer Hussain, and Rajeev Ahuja ACS Appl. Energy Mater., Just Accepted Manuscript • DOI: 10.1021/acsaem.8b00578 • Publication Date (Web): 12 Jun 2018 Downloaded from http://pubs.acs.org on June 13, 2018

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ACS Applied Energy Materials

Theoretical Investigation of Metallic Nanolayers For Charge Storage Applications

Shivam Kansara1, Sanjeev K. Gupta2,*, Yogesh Sonvane1,*, Tanveer Hussain3 and Rajeev Ahuja4 1

2

Advanced Material Lab, Department of Applied Physics, S.V. National Institute of Technology, Surat 395007, India

Computational Materials and Nanoscience Group, Department of Physics, St. Xavier's College, Ahmedabad 380009, India

3

Centre for Theoretical and Computational Molecular Science, Australian Institute for Bioengineering and Nanotechnology, The University of Queensland, Brisbane, Qld 4072, Australia 4

Department of Physics and Astronomy, Uppsala University, Box 516, Uppsala 751 20, Sweden

Corresponding author: Dr. Yogesh Sonvane ([email protected]) Dr. Sanjeev K Gupta ([email protected])

Keywords: Homo and hetero-bilayer; H- and T- phase; p- block elements; capacitance; Density functionals theory

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ABSTRACT We report the first time that metallic homo-structure of aluminene (Al) and antimonene (Sb) materials are the promising materials for the electric charge storage as a nanocapacitor. In this work, we proposed two various phases of capacitor namely hexagonal (H)- and trigonal (T)- phase. Here, we have investigated the electronic properties, visualization of molecular orbitals, van der Waals (vdW) energy between layers and supercapacitance properties such as dipole moment (P), charge stored (Qs), energy stored (Es) and capacitance (C). It is found that the Sb- bilayer has higher capacitance values than Al- bilayer. Instead of that, we also focused on the various pristine homobilayer of Boron (B), Carbon (C), Silicon (Si), Phosphorus (P), Gallium (Ga), Germanium (Ge), Arsenic (As), and Indium (In) and heterobilayers of pristine C and Al, pristine C and Sb, pristine C and Si, pristine C and Sn, pristine C and As and pristine P and Si for H- and T- phases, respectively and results are compared with Al and Sb. Our investigated energy storage, charge and capacitance values are in better agreement with the previously reported works. The capacitance value increased accordingly to the external electric field and behave as an ideal nanocapacitor. The results suggest that Aland Sb- homo-bilayer could be flexible method for building nanoscale capacitor and nanocircuits.


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INTRODUCTION Supercapacitors and nanocapacitors are a standout amongst the most interesting electrical energy storage devices because of their high power density, operation in an 1–6

extensive variety of temperatures, no memory impact, long life cycle and great stability

.

The electronic double-layer capacitor (EDLC) known as supercapacitors, which can store energy in the form of electricity by the electrode–electrolyte interface under a bias voltage 2– 7

. It is conceivable to consider higher estimation of the capacitance of EDLC than a

conventional dielectric capacitor 8 while in case of metal electrode, EDLC is extremely high because of the large electronic density of states at the Fermi level. Two-dimensional (2D) materials such as graphene, in which quantum capacitance and EDLC have the same sequence of magnitude, thereby greatly influence the total capacitance. Therefore, many researchers have planned to make the new materials for the electrodes of supercapacitors with dense power and energy density 9–13. In this regard, the graphene

14–

18

, boron 19, silicene 13, germanene 13, stanene 13 and its derivatives 12,20–22 have turned out to

be a standout amongst the most encouraging electrode materials for supercapacitors in perspective of their many preferences, like, a large surface area with high electrical conductivity. But, the graphene-based alloys supercapacitors suffers with low energy density 23–27

. However mono and co-doping of graphene with p-elements heteroatoms (B, N, P, S, Si)

has turned out to be a good approach for enhancing the capacitive behavior of graphene as supercapacitor electrode with respect to pristine graphene 32

28–31

. In this connection, Zhu et al.

have introduced high-energy and high power-density supercapacitor devices by defect-

engineered on graphene. As well as, researchers were also focused on the antimonene

33,34

and aluminene 35,36 as anode and cathode materials for rechargeable batteries. In the present work, we consider the homo and hetero-structure bilayer of some p-block atoms (B, C, Al, Si, P, Ga, Ge, As, In, Sb) and (C-Al, C-Sb, C-SI, C-Sn, C-As and P-Si) and make the promising nanocapacitance of aluminene and antimonene homo bilayers for the different phase like H- and T-phases, respectively. The aim is to elucidate homo and heterostructure bilayers by first-principles simulations to discuss their possible mechanism as nanocapacitors. We study the binding energies, highest occupied molecular orbital (HOMO) lowest unoccupied molecular orbital (LUMO) and capacitance properties for these homo and heterostructures under varying external electric field. The outcomes have been supported with the electronic and structural properties of the H- and T-phases of Al and Sb homo-layer and



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obtained the cohesive energies. Our study also shows the presence of significant permanent dipole of homo and hetero-structure of possible pairs, which indicates their possible applications in nanocircuits. 1.

COMPUTATIONAL METHODS

Here, ab-initio computational method has been employed using the Quantum ESPRESSO (QE) package 37. The van der Waals density functional (vdW-DF2) theory by Lee et al. 38 has been introduced for the accurate calculations of residual attractive or repulsive forces between molecules. The electronic properties of homo and heterostructure of p-block nanosheets have been investigated by the interaction of the electron from core and valence. Here, we have used two different levels of theory: generalized gradient approximations (GGA)39 by Perdew-Burke-Ernzerhof (PBE) for the exchange-correlation interaction and hybrid DFT using the Heyd- Scuseria- Ernzerhof (HSE06)40–42 exchange correlation functional. Here, we have used the Gaussian smearing method with a smearing of 0.01 eV. All structure optimizations have been carried out until the forces on each atom are equal to or less than 0.05 eV/Å using the conjugate gradient algorithm. The kinetic energy cut-off 400 Ry and k-point sampling of the Brillouin zone (BZ) integration with 15×15×1 is used. The vacuum slab was set to 15 Å perpendicular to the surface of the sheet along the z-direction to avoid the interactions of repeated images of the system. 2. RESULTS AND DISCUSSIONS 2.1

Homo and hetero bilayer structure

We have taken two types of phase structures namely: H-phase (Hexagonal) and T-phases (Trigonal) of Al and Sb- bilayer for homo and hetero structure, respectively as shown in Fig. 1. In present calculations, the vdW energy as interlayer binding energy is calculated using the energy difference between the separated layers and the bound layers as; EvdW =

Ebilayer − Elower layer − Eupper layer

N

(1)

Where, EvdW show the interlayer binding energy, Ebilayer, Elower layer and Eupper layer represent the total energies of bilayer system, lower layer and upper layer respectively. And N is the number of atoms in the bilayer systems.


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Figure 1 : Schematic diagram of the optimized geometries of homo structures (a) H- type phase of homo structure of aluminium bilayer (b) T-type phase of antimonene bilayer. The vdW interaction energy between the bilayer makes both phases stable. Here the distance between bilayer of Al is 2.695 Å for the H-phase and that of Sb is 2.50 Å for the Tphase respectively. These interlayer distances allow the electron transfer from one layer to another layer. In this work, we have restricted ourselves to the successful bilayers for the possible nanocapacitor applications. In case of T-phase of Sb- bilayer, the buckling height is 0.65 Å and the lattice mismatch is 2.80%. After optimization of the H-phase system change to planer Fig. 1(a) while for the T-type, it changes to buckled as shown in the Fig. 1(b). The binding energies of the promising systems are -2.77 eV and -4.26 eV for Homolayers of Al and Sb, respectively. Here, we performed different types of the homo and hetero structure from the p-block and try to make the lattice mismatch as small as possible. The lattice constant and the interlayer distance from the primitive cell are shown in Table S1 (in the supplementary section). 2.2

Electronic properties of homo bilayer structure

In Fig. 2, we have examined the electronic band structure of bilayer of Al and Sb for H-phase and T-phase phase, respectively using PBE functionals. The electronic band structures of Al and Sb nanosheet using the HSE06 functionals are depicted in Fig. S2. The electronic band structure of Al- bilayer show the metallic character due to the 3p orbitals strongly crossing the Fermi level as compared to to 3s orbitals in the Brillouin zone (BZ) for both the functionals. While the bilayer of Sb shows the semi metallic nature because of the band lines



of the valence band crossing the Fermi level but no crossing of conduction bands, which is in good agreement with the previous work 43. Here, 5p orbital cross the Fermi level instead of 5s orbitals, which shows that one of the electrodes for the capacitance is metallic and other one semi- metallic. The yellow shaded portion of the band structure shows the band lines near the Fermi level of the valence band, which is the accordance with what Wang et al. 44,45 reported the topological behavior near the Fermi level.

Figure 2 : Calculated electronic band structure and PDOS of bilayer of Al as H-phase and Sb as T-phase using PBE-GGA functionals. In Fig. 3, we depicted the electron charge-density contours of the Al- and Sb- bilayer containing (a,b) in xz- direction. The charge densities show directional between Al-Al and Sb-Sb atoms coming about because of the delocalized metallic-type interaction between 3p of Al and 5p of Sb- atom orbitals. The highly dense interatomic charge-density region corresponds to the outer-layer of the bonds. The electronic charge density regions do not appear between parallel chains, although iso lines display some degree of ions connectivity. The transformation of the electron is the critical part to understand the behavior of capacitance material, therefore, the dipole moment of the minimum interlayer electron transfer 46 have been investigated.


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Figure 3 : The electron charge density difference (EDD) contour maps of the Al- and Sbbilayer show the interaction of layers. The color bar shows the charge strength. As shown in Fig. 4, we present the highest occupied and lowest unoccupied molecular orbital (HOMO and LUMO), which plays a significant role and gives the information about the chemical activity of the system, kinetic stability and possible charge transfer 47. The chemical hardness (ƞ) can be expressed as: η =

(− EHOMO + ELUMO ) . As evident from Fig. 4, the HOMO 2

has distributed all most part of the system, while LUMO is distributed in all over the H phase of the Al bilayer. And in T phase of Sb- bilayer, HOMO makes the same contribution as H phase of the Al system but LUMO is distributed in fewer amounts. Therefore, the effect is the evidence of the exchange-correlation functional for the different bilayers. We can be calculated Fermi energy as: EF =

( EHOMO + ELUMO ) ; and the Fermi energies for Al and Sb2

bilayers are 0.206 eV and 1.033 eV, respectively. In the case of the Sb- bilayer, the Fermi energy of the lower planer layer is -1.97 eV and for the upper layer is -1.91 eV. Thus, we can expect the charge transfer from lower layer to upper layer. It is clear that in the case of Al bilayer, it is difficult to justify the charge transfer because of the same Fermi energy for both layers. The value of the vdW interaction for all presenting material are shown in Fig. 5.



Figure 4: Visualization of (a) HOMO and (b) LUMO structure for bilayer of Al and Sb. 2.3

Interlayer binding energy Fig. 5 depicted the variation of the binding energies of the all reported systems. It

discussed two appropriate materials have -0.519 eV and -0.271 eV vdW energy per atom for Al as H phase and Sb as T phase, respectively. In Fig. 5, the left axis (black ball) denotes the H- phase and right axis (red ball) denote the T- phase. In the interlayer region between layers, the dielectric constant decays quickly to the vacuum permittivity due to the screening effect of the polarization charge induced in each layer. The capacitance of a capacitor is corresponding to the surface area of the plates and conversely identified with the gap between them. So the gap between for the Al- bilayer case is 2.69 Å and for Sb- bilayer is 2.50 Å after optimization of the both layers in the presence of vdW interaction.

Figure 5 : The variation of the binding energy for the different bilayer for both type of phase structure and for homo and hetero-bilayer. The blue line shows the direction of the applied electric field (E), olive line shows the polarization direction (P) and a red line showing the interlayer distance (d) in Fig. 6. 1st upper planer layer and lowest planer layer visualized the H-phase and 2nd upper buckered layer and 8 ACS Paragon Plus Environment

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lowest planer layer show the T-phase, respectively. The electric field (E) is applied in the up (positive) z-direction while polarization is done by the down (negative) z-direction.

Figure 6 : Systematic diagram of bilayer for H- and T- phase and properties direction. 2.4

Capacitance and polarizability

One of the key issues is to the development of an appropriate material for nanocapacitors electrode, which should have large specific capacitance are poorly abundant. Given a great interest in nanocapacitors 4–7, we are going to employ studied systems as nanocapacitors. For this, we have calculated dipole moment P (D), stored charge Qs (|e|), stored energy Es (eV) and capacitance C (F). The total charge stored on each plate is calculated by using the following formula;

Qs =

P d

(2)

Where P is the dipole moment and d is the interlayer distance between two layers or as a separation thickness. The energy stored in the nanocapacitor can be calculated by the energy difference between, before and after the electric field. The formula for the stored energy is displayed below;

Es = E f ( E ≠ 0) − E f ( E = 0)

(3)

The capacitance value can be found by using given following equation;

C=

Qs 2 2 Es

(4)

When an external electric field is applied, the electron transfer from lower layers to upper layer is increased as discussed above for both the system. This amplification of charge transfer is occurring as the direction of the intrinsic electric field and external electric field, both are along the positive z-axis. It is clear that with increasing electric field, the amount of 9 ACS Paragon Plus Environment


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charge transferred should be increased and so the charge difference between the two layers is increased, which simultaneously increases the dipole moment (Fig. 7). The amount of charge stored (Qs) of Al- and Sb- homobilayer shows that, up to electric field value of 0.50 V/nm the amount of charge transfer is almost equal than after increase for the case of Sb- bilayer. But for the case of Al- bilayer, the charge stored is drastically increase from the starting and become constant from 0.25 V/nm to 0.75 V/nm as shown in Fig. 7. As applying external electric field, the electrons transfer from below layer to above layer is increased. Here, the charge transfer is occurring, the direction of the intrinsic electric field and external electric field both are along positive z-axis. The behavior of the capacitance above 0.50 V/nm, the capacitance highly increases up to 1.0 V/nm for both cases. The values of the capacitance for Al- and the Sb - bilayer is 76 ×10-21 F and 147 ×10-21 F at 1.0 V/nm, have larger capacitance values than previously reported work

12,47

. We have also shown in

supplementary information (Fig. S3, to S6) for the remain P block atoms as Si, P, As, Sb, B, C, Ga, In, Ge homo and for hetero bilayers are C-Si, C-Sn, C-As, C-Sb, P-Si and C-Al, it has decreasing behavior as increase electric field which is due to the large permanent dipole moment of presenting materials, makes the promising capacitance even at without electric field.


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Figure 7: Calculated of (a) dipole moment P, (b) charge stored QS on each plate, (c) energy stored ES and (d) capacitance C of homobilayer in the presence of different external electric field for Al- and Sb- bilayer for H- and T- phase, respectively. Pink line and blue lines are depicted the respective systems. Even without electric field, the charge stored and energy stored on each plate is significant which is larger than graphyne/AlN, graphyne/GaN and graphene/h-BN/graphene proposed by Bhattacharya et al.

12

and Özçelik et al. 5. Our materials have the large dipole

moment and charge stored compare to previously reported work on graphene-silicene bilayer 4

which make the high capacitive behavior asymmetric with respect to the external electric

field, and it is useful in electronic applications. 3.

CONCLUSIONS

In this work, we have summarized that Al- and Sb- homo bilayers should be the preferance materials to consist the nanocapacitor. The presenting H phase of Al- and T phase of Sbbilayers are working as a metallic and semi metallic nature, respectively. As compared to previously reported work, present reported materials work as the promising materials for the nanocapacitor and the capacitance values of present materials are for Al- and Sb- bilayer is 76 ×10-21 F and 147 ×10-21 F at 1.0 V/nm, respectively which is larger than graphyne/AlN, graphyne/GaN and graphene/h-BN/graphene layers. Even at without electric field, the charge stored and energy stored on each plate is significant. As a result, we suggest Al- and Sbsheet as a promising material for the nano capacitance at the nanoscale, and should be useful for nanoelectronic applications and nanocircuit.



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Theoretical investigation of metallic nanolayers for charge storage

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