Arsenene-Based Heterostructures: Highly Efficient Bifunctional

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Cite This: ACS Appl. Mater. Interfaces 2017, 9, 42856−42861

Arsenene-Based Heterostructures: Highly Efficient Bifunctional Materials for Photovoltaics and Photocatalytics Xianghong Niu,† Yunhai Li,† Qionghua Zhou,*,† Huabing Shu,†,‡ and Jinlan Wang*,†,§ †

School of Physics, Southeast University, Nanjing 211189, People’s Republic of China School of Science, Jiangsu University of Science and Technology, Zhenjiang 212003, People’s Republic of China § Synergetic Innovation Center for Quantum Effects and Applications (SICQEA), Hunan Normal University, Changsha 410081, People’s Republic of China ‡

S Supporting Information *

ABSTRACT: Constructing suitable type II heterostructures is a reliable solution for high-efficient photovoltaic and photocatalytic materials. Arsenene, as a rising member of monoelemental twodimensional materials, shows great potential as a building block of heterostructures because of its suitable band gap, high carrier mobility, and good optical properties. On the basis of accurate band structure calculations by combining the many-body perturbation GW method with an extrapolation technique, we demonstrate that arsenene-based heterostructures paired with molybdenum disulfide, tetracyano-quinodimethane, or tetracyanonaphtho-quinodimethane can form type II band alignments. These arsenene-based heterostructures cannot only satisfy all the requirements as photocatalysts for photocatalytic water splitting but can also show an excellent power conversion efficiency of ∼20% as potential photovoltaics. KEYWORDS: arsenene-based heterostructures, photovoltaic cell, photocatalytic water splitting, density functional theory, GW method

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INTRODUCTION The strong and persistent demand for clean and renewable energy urges researchers to search for high-efficient photovoltaic and photocatalytic materials.1−3 An ideal photovoltaic material should satisfy the following: (I) efficient photon harvesting in the visible/UV region; (II) high carrier mobility; (III) good stability under an ambient atmosphere; and (IV) low recombination rate of photogenerated electron−hole pairs. To be a good photocatalyst, fine-tuned band edges straddling the water redox potential is additionally required. These rigorous requirements make simplex semiconductor photovoltaic and photocatalytic materials rather scarce. A possible solution is to construct heterostructures with type II band alignments, which can effectively facilitate the photogenerated electron−hole pairs migrating in different building blocks4,5 and reduce the recombination rate.6 Heterostructures may also broaden the range of photo-absorption simultaneously, which is beneficial to the full utilization of solar energy. Therefore, developing type II heterostructures is highly demanding. Arsenene, as a newly synthesized member of monoelemental two-dimensional (2D) materials, has attracted a surge of research interest very recently.7,8 It owns a moderate band gap (1.66 eV),8 high carrier mobility (102 to 104 cm2 V−1 s−1),8 and good visible/UV light absorption capacity,9 which meets the requirements I & II for high-efficient photovoltaic and © 2017 American Chemical Society

photocatalytic materials. Moreover, isolated arsenene was reported to be stable at a high temperature of 1000 K in vacuum.8,10 These excellent electronic and optical properties make arsenene, a potential building block of heterostructures, to achieve high-efficient photovoltaics and photocatalysis. In this work, we systematically investigate the possibility of arsenene as a potential photovoltaic or photocatalytic material by using density functional theory (DFT) and the many-body perturbation GW method in combination with an extrapolation approach. We first evaluate the environmental stability of arsenene. Then, for the counterparts of heterostructures, we consider stable and widely used 2D semiconductors and organic molecule materials, such as molybdenum dichalcogenides (MoS2),11−13 titanium trisulfide (TiS3),14−18 tetracyanoquinodimethane (TCNQ),13,19−21 tetracyanonaphtho-quinodimethane (TCNNQ),22−24 tetracyanoethylene (TCNE),19,20 and benzyl viologen (BV).19,25 The accurate band structure calculations suggest that As/MoS2, As/TCNQ, and As/ TCNNQ form type II heterostructures with a suitable band gap, perfect band edge alignment, and highly efficient electron− hole separation for photocatalytic water splitting. Moreover, Received: September 29, 2017 Accepted: November 21, 2017 Published: November 21, 2017 42856

DOI: 10.1021/acsami.7b14842 ACS Appl. Mater. Interfaces 2017, 9, 42856−42861

Research Article

ACS Applied Materials & Interfaces

Figure 1. AIMD simulations of the interaction between arsenene and (a) H2O or (b) O2. dmin is the minimum distance between arsenene and molecules. Insets show snapshots of simulation. (c) Energy barrier of O2 dissociation on arsenene along two possible paths. (d) Optical absorption spectra of arsenene for incident light polarized along the armchair direction at the level of G0W0. The inset is the dominating electronic transition channel of the first absorption peak. The spectrum is broadened using Lorentzian-type broadening of 0.1 eV. O, H, and As atoms are labeled as red, white, and orange, respectively.

more the number of unoccupied states, the higher the accuracy of QP energies. Nevertheless, as the number of unoccupied states increases, the convergence of correlation parts of selfenergy will become slow. Hence, we employed the extrapolation technique,31−33 in which the energy of the conduction band maximum (CBM, the lowest unoccupied molecular orbital in molecules) or the valence band minimum (VBM, the highest occupied molecular orbital in molecules) EQP(N) is calculated according to the following formula

these heterostructures can reach the power conversion efficiency up to ∼20% as photovoltaic solar cells, which make them potential bifunctional materials for both photovoltaics and photocatalysis.

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COMPUTATIONAL DETAILS The DFT calculations were carried out with the QuantumESPRESSO26 package. The generalized gradient approximation of Perdew, Burke, Ernzerhof exchange−correlation functional27 was employed to obtain the wave functions and energies of the ground states of materials. To avoid the unphysical interaction between periodic images, the supercell technique was employed with vacuum layers larger than 15 Å perpendicular to the surface of the 2D crystal and along all three dimensions of organic molecules. Electron nucleus interaction was treated using norm-conserving pseudopotentials.28 The kinetic energy cutoff was set as 150 Ry for TiS3, 80 Ry for other 2D crystals and organic molecules, which assures the convergence of total energy within 0.01 eV/atom. The Monkhorst−Pack k-grid of 14 × 10 × 1 for rectangle crystals, 12 × 12 × 1 for hexagonal crystals, and only the gamma point for organic molecules were adopted for the Brillouin zone integration. Structure relaxation was performed until the total energy difference was smaller than 10−4 eV and the residual forces on each atom was less than 0.01 eV/Å. The single-shot G0W0 approximation29 was employed to obtain accurate quasiparticle (QP) valence and conduction band edges. The Coulomb interaction was truncated at the edge of the Wigner−Seitz cell to boost the convergence on the thickness of the vacuum layer.30 The convergence of the QP band gap to within 0.05 eV was carefully examined with respect to the Monkhorst-Pack grid and the size of dielectric matrix. However, the accurate determination of QP energies involves summation over a large number of unoccupied bands.31−33 The

E QP(N ) = E QP(∞) +

a (b + N )

(1)

N is the number of unoccupied bands, a and b are fitting parameters, and EQP(∞) is the extrapolated energy of the CBM or VBM. In actual calculations, we first computed a series of band energies versus the number of unoccupied bands, then fitted the data using eq 1 and determined the convergence energy of band edges from the fitting parameters. The G0W0 calculations were performed with the YAMBO code.34 Ab initio molecular dynamics (AIMD) simulations were carried out in the canonical ensemble with a time step of 1.0 fs. The temperature was set to 300 K using the Nosé thermostat method.35 The spin polarization and dipole correction were employed to cancel the errors of total energy, electrostatic potential, and atomic force, caused by the periodic boundary condition.36 van der Waals (vdW) interaction was included by the vdW-D2 level.37 The (4 × 5) supercell was used to minimize the constraints induced by the periodic model. Under an ambient atmosphere, the AIMD simulation of the interaction between O2 or H2O and arsenene was based on the norm-conserving pseudopotential28 in the SIESTA program package.38 The climbing-image nudged elastic band method incorporated with spin polarization was employed to locate the minimum-energy path of the oxidation of arsenene. 42857


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RESULTS AND DISCUSSION

Arsenene has a puckered honeycomb structure with two sublayers of As atoms, similar to black phosphorus (BP). Each As atom is covalently bonded to three adjacent As atoms to form a rectangular lattice. The lattice constants along the zigzag and armchair direction are 4.79 and 3.69 Å, respectively, which is in good agreement with earlier results.10,39 Isolated arsenene was reported to possess excellent dynamic and thermal stability.10,39 However, this does not mean it is still stable under certain environments. BP is a typical example. The isolated BP is stable, but the presence of oxygen and humidity causes serious degradation.40 Because arsenene has a similar geometric structure to BP and belongs to the group V, it may also suffer from the degradation problem under ambient conditions. To clarify this point, we investigate the interaction between arsenene and H2O/O2. The binding energies, defined as Eb = EAs/(H2O or O2) − EAs − E(H2O or O2), are about −189 and −146 meV for H2O and O2, respectively, indicating that the interaction between arsenene and H2O/O2 is physisorption. AIMD simulations further show that the H2O or O2 molecules drift away from the arsenene surface within 5 ps at room temperature, as displayed in Figure 1a,b. The mean minimum distance between H2O or O2 and arsenene is about 2.5 Å, which is larger than the generally bond length of As−H (1.56 Å) or As−O (1.71 Å). Therefore, the H2O or O2 molecules do not form any chemical bonding with arsenene. Moreover, in view of the degradation of BP due to oxidation,40 we computed the energy barrier of O2 dissociation on arsenene. The energy barriers are 1.08 and 1.37 eV for two possible dissociation paths as shown in Figure 1c, which are far higher than that of BP oxidation (0.56 eV).41 Obviously, the oxidation of perfect arsenene is hard to occur at room temperature. The high stability of arsenene derives from the fact that the d electrons in arsenene weaken the bonding ability of the lone electron pair on each As atom, which is different from BP.42 Arsenene exhibits good photo-absorption ability as well because of the large oscillator strength of the low excited states as shown in Figure 1d. The low excited states are active under an incident beam polarized along the armchair direction, and they are mainly contributed by the transition channel between the highest valence and the lowest conduction band at Γ point and around Y point along the Y−Γ direction. This outstanding optical property makes arsenene a potential candidate in photovoltaics and photocatalysis. To construct a type II heterostructure, the prerequisite is to acquire the accurate band edges of the corresponding building blocks. It is well-known that DFT is not sufficient to reproduce the accurate band structure because of insufficient inclusion of many-body effects and generally underestimates the band gap of materials. Taking TCNE as an example, the difference of CBM between the experiment and DFT is as large as 2.6 eV (see Figure 2). In principle, the many-body perturbation G0W0 approach can reproduce a better band gap. However, accurate band edges are hard to obtain by single G0W0 owing to the slow convergence of absolute band edges with respect to the number of unoccupied bands.31−33 We show the convergence behavior of the band gap, CBM, and VBM as a function of the number of unoccupied bands. Obviously, although the band gap can quickly achieve convergence around 1600 unoccupied bands, the absolute band edges are far from achieving convergence. In fact, even with 3200 unoccupied bands, the VBM and CBM are

Figure 2. Comparison of band edges between the experiment and DFT, G0W0, or the extrapolated G0W0 approach for TCNE. The red and black lines or dot lines correspond to CBM and VBM values, respectively. The magenta circle is the experiment value of TCNE (−3.1 ± 0.2 eV). The inset is TCNE, in which C and N atoms are gray and blue, respectively.

not fully converged yet, and the computational resource is consumed tremendously. Therefore, we use the extrapolation technique given in eq 1 to obtain the band edges at infinite unoccupied bands. As shown in Figure 2, the VBM and CBM are determined as −10.37 and −2.92 eV, respectively. The position of the CBM using G0W0 with the extrapolation approach is close to the experiment value of −3.1 ± 0.2 eV.43 Moreover, compared to the band gap with 1600 (7.50 eV) or 3200 (7.48 eV) unoccupied bands, the extrapolated band gap does not change obviously (7.45 eV), which also confirms the reliability of the extrapolation approach. We adopt the same extrapolation approach to obtain the band edge positions of arsenene and other materials including MoS2, TiS3, TCNQ, TCNNQ, and BV in Figure 3. Similarly, the band gaps quickly achieve convergence with the number of unoccupied bands of ∼600 for 2D materials and ∼1600 for organic molecules. The convergence of the absolute band edge positions is very slow, which is more evident for organic molecules. Therefore, the band edges are all determined by using G0W0 with the extrapolation approach. When building the vdW heterostructures using supercells, the GW calculations are unaffordable for large-sized supercells. Fortunately, the vdW interaction does not cause apparent shifting and hybridization in different building blocks. For example, as shown in Figure S1, the LUMO of TCNQ is only slightly perturbed in the As/TCNQ heterostructure compared to the isolated TCNQ, and the energy level of band edges has a very small shift. Similarly, compared with the isolated arsenene, the band edges of arsenene in the As/TCNQ heterostructure is nearly the same. Therefore, we adopt the values of the band edges from isolated calculations as shown in ref 44. As clearly illustrated in Figure 4, arsenene can form type II heterostructures with other 2D or organic molecules except for TCNE. The As/TCNE forms a type I heterostructure because TCNE has a higher conduction band edge and lower valence band edge than arsenene and thus cannot avoid the recombination of electron−hole pairs. On the other hand, as a good photocatalyst, the band edges should straddle the water oxidation and reduction potentials. That is, the band gap of heterostructures should be larger than the minimum photocatalytic potential difference, 1.23 eV.45 The band gaps of As/ MoS2, As/TiS3, As/TCNQ, As/TCNNQ, and As/BV are 1.87, 1.17, 1.94, 1.69, and 1.22 eV, respectively; therefore, the As/ TiS3, and As/BV heterostructures are filtered out as well. 42858


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Figure 3. Convergence of band edges with respect to the number of unoccupied bands and extrapolated values for (a) TCNQ, (b) TCNNQ, (c) BV, (d) MoS2, (e) TiS3, and (f) As based on the G0W0 approach. Black and red points are the calculated band edges under the G0W0 approach. (C, blackgrey; N, blue; H, white; S, yellow; Mo, green; Ti, grey; As, orange).

Figure 4. Band alignment of arsenene and other materials based on the G0W0 extrapolation approach. The light red and light black are CBM and VBM of arsenene, respectively. The dark red and dark black are band edges of other materials.

TCNNQ), and holes are shifted in the opposite directions because of the difference of the band alignments. Moreover, the band edges of heterostructures straddle the water redox potential. Thus, the oxidation and redox reactions take place in different layers of heterostructures, and the energy-wasting electron−hole recombination can be greatly suppressed. We further estimate the maximum power conversion efficiencies (η) of arsenene-based heterostructures paired with MoS2, TCNQ, or TCNNQ as photovoltaic solar cells based on the model developed by Scharber et al.46

Therefore, we focus on As/MoS2, As/TCNQ, and As/TCNNQ heterostructures in the following discussion. For arsenene-based heterostructures paired with MoS2 or TCNQ or TCNNQ, as illustrated in Figure 5a, the band edges of arsenene are higher than those of other materials, which is beneficial to the separation of electron−hole pairs. Specifically, under solar illumination, the photoexcited electron−hole pairs will be produced in these heterostructures. Then, the photogenerated electrons in arsenene can be easily moved to the other layers of heterostructures (MoS2 or TCNQ or 42859


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Figure 5. (a) Schematic illustration of the carrier transfer and separation of arsenene-based heterostructures (As/MoS2, As/TCNQ, and As/ TCNNQ) in photocatalytic water splitting. Water redox potential positions are denoted by blue lines at pH = 7. (b) Power conversion efficiency contour. Arsenene serves as the donor and TCNNQ, MoS2, and TCNE as the acceptors.

η=

Jsc VocβFF Psolar

0.65(Egd − ΔEc − 0.3)∫ =

∞ P(ℏϖ ) ℏϖ

Eg

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d(ℏϖ )

Corresponding Authors

∞

*E-mail: [email protected] (Q.Z). *E-mail: [email protected] (J.W.).

∫0 P(ℏϖ ) d(ℏϖ ) (2)

ORCID

where 0.65 is the band filling factor, P(ℏϖ) is taken to be the AM1.5 solar energy flux (expressed in W m−2 eV−1) at the photo energy ℏϖ, Edg is the band gap of the donor, and the (Edg − ΔEc − 0.3) term is an estimation of the maximum open circuit voltage Voc. The integral in the numerator is the short circuit current Jsc using a limit external quantum efficiency of 100%, whereas the denominator is the integrated AM1.5 solar energy flux. In these heterostructures, arsenene is the donor because of its higher band edge, and MoS2, TCNQ, or TCNNQ are the acceptors. The maximum η values of As/ TCNNQ, As/MoS2, and As/TCNQ are ∼20, 22, and 23%, respectively, as marked in Figure 5b, which are comparable to the theoretically proposed monolayer or bilayer BP paired with transition metal dichalcogenides.44,47 The higher stability of arsenene with respect to BP may make the arsenene-based heterostructures a potential candidate for photovoltaic solar cells.

Xianghong Niu: 0000-0001-6475-8839 Yunhai Li: 0000-0003-4692-8114 Huabing Shu: 0000-0001-9278-185X Jinlan Wang: 0000-0002-4529-874X Notes

The authors declare no competing financial interest.

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ACKNOWLEDGMENTS This work is supported by Natural Science Funds of China (21373045, 21525311, 21773027) the National Key R&D Program of China (grant no. 2017YFA0204800), Jiangsu 333 project (BRA2016353), The Scientific Research Foundation of Graduate School of Southeast University (YBJJ1620), and Jiangsu Innovation Projects for Graduate Student (KYZZ16_0117) in China. The authors thank the computational resources provided by Southeast University.

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CONCLUSIONS We have explored a set of arsenene-based heterostructures by obtaining accurate band edges using the exact GW approach combining an extrapolation procedure. Our results demonstrate that As/TCNNQ, As/MoS2, and As/TCNQ heterostructures possess type II band alignment, suitable band edge positions straddling water redox potentials, good stability under ambient atmosphere, and efficient photo-absorption, which makes them potential candidates as photocatalysts for water splitting. Simultaneously, the power conversion efficiency of these heterostructures can be as high as ∼20% for photovoltaic solar cells. The bifunction, high efficiency, and high environmental stability make these arsenene-based heterostructures very promising in clean and sustainable energy.

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AUTHOR INFORMATION

REFERENCES

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ASSOCIATED CONTENT

S Supporting Information *

The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acsami.7b14842. Illustration of the influence of vdW interaction on band edges of heterostructures (PDF) 42860


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