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Direct Z-Scheme Water Splitting Photocatalyst Based on Two-Dimensional Van Der Waals Heterostructures Ruiqi Zhang, Lili Zhang, Qijing Zheng, Peifei Gao, Jin Zhao, and Jinlong Yang J. Phys. Chem. Lett., Just Accepted Manuscript • DOI: 10.1021/acs.jpclett.8b02369 • Publication Date (Web): 04 Sep 2018 Downloaded from http://pubs.acs.org on September 5, 2018

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The Journal of Physical Chemistry Letters

Direct Z-Scheme Water Splitting Photocatalyst Based on Two-Dimensional Van Der Waals Heterostructures Ruiqi Zhang,a Lili Zhang,a Qijing Zheng,a Pengfei Gao,a Jin Zhaoa,b,c*, and Jinlong Yanga,c* a

c

Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China. b Key Laboratory of Strongly-Coupled Quantum Matter Physics, Chinese Academy of Sciences, and Department of Physics, University of Science and Technology of China, Hefei, Anhui 230026, China.

Synergetic Innovation Center of Quantum Information & Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026, China.

ABSTRACT: Mimicking the natural photosynthesis in plants, Z-scheme water splitting is a promising strategy to improve photocatalytic activity. Searching for the direct Z-scheme photocatalysts is urgent and the crucial factor for the photocatalytic efficiency is the photogenerated electron-hole (e-h) recombination rate at the interface of two photosystems. In this report, based on time-dependent ab initio nonadiabatic molecular dynamics (NAMD) investigation, we first report a two-dimensional (2D) metal-free van der Waals (vdW) heterostructure consisting of monolayer BCN and C2N as a promising candidate for direct Z-scheme photocatalysts for water splitting. It is shown that the time scale of e-h recombination of BCN/C2N is within 2 ps. Among such e-h recombination events, more than 85% are through the e-h recombination at the interface. NAMD simulations based on frozen phonon method prove that such an ultrafast interlayer e-h recombination is assisted by intralayer optical phonon modes and the interlayer shear phonon mode induced by vdW interaction. In these crucial phonon modes the interlayer relative movements which are lacking in traditional heterostructures with strong interactions, however, exist generally in various 2D vdW heterostructures, are significant. Our results prove that the 2D vdW heterostructure family is convincing for new type of direct Z-scheme photocatalysts searching.

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As global energy demands growth and increasingly serious environment problems caused by using fossil fuels, seeking sustainable and clean alternative energy sources is urgently needed to be solved 1,2. Among them, photocatalytic water splitting into hydrogen and oxygen has been considered as an ideal way to solve the increasingly serious universal energy issue3–8. Z-scheme photocatalytic systems which mimic the natural photosynthesis process are proposed to have significant advantages 9–14 . As shown in Figure 1, a typical Z-scheme photocatalyst is formed by a heterostructure of two semiconductors with type-II band alignment. With light excitation, electron-hole (e-h) pairs are excited on both semiconductors. During the photocatalytic reaction, the photogenerated electrons in semiconductor A, with lower reduction ability, recombine with the photogenerated holes in semiconductor B with a lower oxidation ability. Therefore, the photogenerated electrons and holes with high reduction and oxidation ability can be maintained on different sides of the heterostructure. Comparing with traditional single component photocatalyst Z-scheme photocatalytic systems can i) improve the photo absorption due to two different band gaps of the hetrostructure; ii) optimize the redox ability; iii) separate the hydrogen and oxygen evolution reaction easily.

Figure 1 Schematic diagram of a typical Z-scheme photocatalytic system. A and B represent the two semiconductors with type-II band alignment. As can be understood from the Z-scheme photocatalytic mechanism shown in Figure 1, the e-h recombination rate at the interface of the two semiconductors is the crucial factor for the photocatalytic efficiency. To achieve a high photocatalytic efficiency, the interface eh recombination rate has to be much higher than the intra-system e-h recombination. In previous investigations based on traditional semiconductors, in order to increase the interface e-h recombination rate, shuttle redox mediators or electron mediators are used. However, such schemes often cause different problems like back reactions, light absorption reduction, and the high cost photocatalyst 9,12,13,15–17. Although direct Z-scheme systems based on traditional semiconductors without mediator have been reported, they often bear the poor e-h recombination rate at interfaces 13. Therefore, the design and

synthesis of new type of direct Z-scheme photocatalyst with high interface e-h recombination rate is highly desired. Different with heterostructures based on traditional semiconductors, the van der Waals (vdW) heterostructures stacked by two-dimensional (2D) atomic layers give rise to fascinating new phenomena 18–22. Especially, recent investigations prove the ultrafast charge transfer happens at the 2D transition-metal dichalcogenide heterostructures despite their vdW interactions 23–26, suggesting that the 2D vdW heterostructure family may provide us opportunity to search for new type of direct Z-scheme photocatalysts. The preliminary efforts were made by Fu et al. Through DFT calculations, they proposed that 2D MoSe2 and HfS2 can be possible candidates for Zscheme photocatalysts 27. Yet graphene was still proposed to be needed as a mediator. Moreover, in their work the interlayer and intralayer e-h recombination rate can not be obtained and compared from the DFT calculations. In this work, based on time-dependent ab initio nonadiabatic molecular dynamics (NAMD), we prove that the vdW heterostructure based on monolayer BCN and C2N, which have been successfully synthesized 28,29, is promising candidate for Z-scheme photocatalysts. The e-h recombination is estimated to happen within 2 ps. Among such e-h recombination events, more than 85% are through the e-h recombination at the interface. Frozen phonon analysis proves that the ultrafast interlayer e-h recombination are mainly assisted by three intralayer optical modes and one interlayer shear phonon mode induced by the vdW interaction. For all these crucial phonon modes, the relative movements between the two layers are significant. Such interlayer relative movements are lacking in the traditional heterostructures with strong interaction, however, generally existing in 2D vdW heterostructures and are easy to be excited even at low temperature. Our work verify that 2D vdW heterostreucture family is promising for searching new type of direct Z-scheme photocatalysts. The first principles calculations are based on DFT which is implemented in the Vienna ab initio simulation package (VASP) package 30,31. A 20 Å of the vacuum region along the z-direction is used to avoid interaction between two adjacent periodic images. The generalized gradient approximation (GGA) of PBE functional 32 and projector augmented wave 33,34 (PAW) potentials are used to optimize the structure and the hybrid HSE06 functional 35,36 is used to calculate the band structure. In all computations, the kinetic energy cutoff are set to be 520 eV in the plane-wave expansion. The atomic structures are fully relaxed until forces are converged to 0.01 eV/Å, respectively. Effect of van der Waals (vdW) interaction is accounted for by using empirical correction method proposed by Grimme et al. (DFT-D3) 37. The NAMD simulations are carried out using HefeiNAMD code 26,38, which augments the VASP with the NAMD capabilities within time dependent density func-


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tional theory (TDDFT) similar to previous works39–46. After geometry optimization, we use the velocity rescaling to bring the temperature of the system to 300 K. A 5 ps microcanonical ab initio molecular dynamics trajectory is then generated using a 1 fs time step. The NAMD results are based on average over 100 different initial configurations obtained from the MD trajectory. For each chosen structure, we sample 2×104 trajectories for the last 2 ps. In the NAMD simulation, PBE with a scissor operator to correct the band gaps based on the HSE06 value is used. The frozen phonon calculations are also performed with Hefei-NAMD. In this method, atomic trajectories are generated along a selected phonon mode. The average kinetic energy of each phonon mode is determined by 〈〉 3 ∙ , where N is the number of atoms. In this work we use T = 300 K to generate a reasonable vibrational amplitude. The NAMD results are based on averaging 2×104 electronic trajectories. More details of the NAMD simulations can be found in the Supporting Information. Before we look into the photogenerated electron/hole dynamics, it is instructive to look into the geometric and electronic structure of the 2D vdW heterostructure formed by BCN and C2N. Note that 2D hexagonal graphenic BCN sheet with homogeneous stoichiometry have been successfully synthesized and several structure models of BCN have been reported 28. Among them, we choose the model of BCN with the lowest energy. Besides, a nitrogenated holey 2D structure C2N also has been synthesized using low-cost wet-chemical reaction 29 . The heterostructure can be formed by BCN with a √2 × 2 supercell and C2N with primitive cell together as shown in Figure 2 (a). We use the lattice constant of BCN and for C2N there is up to 2.4% lattice mismatch. The optimized vertical distance between BCN and C2N is 3.34 Å. More details of the geometric structure of BCN/C2N heterostructure can be found in Supporting Information.

Figure 2 (a-b) The optimized geometric and electronic structures of the BCN/C2N heterostructure. In (a) the gray, blue, and pink balls represent C, N, and B atoms respectively. In (b) the redox potentials of H+/H2 and H2O/O2 are presented by red dash lines. (c) The orbital distribution of the CBM and VBM of BCN/C2N. The isovalue is 0.002 e/Bohr3

The band structure of BCN/C2N calculated by HSE06 functional is shown in Figure 2 (b). The calculated band gap of BCN is in agreement with previous theoretical investigation28. For C2N, the calculated band gap is smaller than the optical band gap measured by the experiments due to the lacking of excitonic effects.29 As illustrated in Figure 2b, the heterostructure has a direct band gap of 0.59 eV at Γ point with its conduction band minimum (CBM) and valence band maximum (VBM) residing on C2N and BCN respectively. This interlayer band gap is much smaller than the intralayer band gap in C2N and BCN which are 1.67 and 2.48 eV respectively, indicating that the interlayer e-h recombination is possible to be faster than the intralayer process. If the interlayer e-h recombination happens, the excess electrons and holes can be retained on the CBM of BCN and VBM of C2N, inducing the following reduction and oxidation processes. It can be seen that the CBM of BCN and VBM of C2N locate 1.52 and 1.06 eV well above and below the reduction and oxidation potentials of H2O, suggesting the hydrogen and oxygen evolution reaction can happen easily and separated naturally. The band structures obtained by HSE06 and PBE functionals are compared in the Supporting Information. Except that the band gap decrease to 0.2 eV, the shape and component of the band structure does not change much using PBE functional. This proves that using scissor operator is appropriate.

Figure 3 (a) Time-dependent evolutions of the energy states around the Fermi level (as energy reference) at Γ point. The color bar in (a) suggests the contribution of C2N and BCN to each band. And their FT spectrum are



shown using the same color in (d). (b-c) The time dependent electron and hole population. (e) The averaged values of NAC between different states. VB@C2N, VB@BCN, CB@C2N and CB@BCN represent the valance band (VB) and conduction band (CB) on C2N and BCN. We chose the CBM and VBM of the BCN/C2N heterostructure as the initial states for excited electrons and holes to investigate the interlayer and intralayer e-h recombination. Figure 3 (b-c) shows the time-dependent state population of excited electrons and holes. One can see that for the excited electrons, within 1 ps, 70% of them recombine with holes. Among them around 60% are through the interlayer e-h recombination and only 10% are through the intralayer e-h recombination. For the excited holes, within 1 ps, 65% recombine with the electrons, among which 60% and 5% are through interlayer and intralayer e-h recombination respectively. Therefore if we make an average of the excited electrons and holes and an extension of our results in 1 ps, we can estimate that the complete e-h recombination in BCN/C2N happens within 2 ps, among which around 85% are through interlayer e-h recombination. In NAMD simulations, the e-h recombination rate mainly depends on the non-adiabatic coupling (NAC) elements, which can be written as:

∇

! (1).

In equation (1), H is the Kohn-Sham Hamiltonian, φi, φj, εk and εj are the wave functions and eigenvalues for electronic state k and j, and Ṙ is velocity of the nuclei. Figure 3 (e) shows the averaged NAC between different states and one can see that the NAC between CB@C2N and VB@BCN is much larger than that of the intralayer CB and VB in C2N and BCN. In the BCN/C2N system, the interlayer band gap is smaller than the intralayer band gap, this is one reason for the fast interlayer e-h recombination. The NAC also strongly depends on the electron-phonon (e-ph) coupling term ∇" # and nuclear velocity term Ṙ which relies on phonon excitation. In order to understand the phonon excitation and e-ph coupling term, we plot the time dependent energy evolution of the electronic states and their Fourier transform (FT) spectra in Figure 3a and d. It can be seen that the CBs and VBs of BCN and C2N are coupled with some phonon modes around 420 and 670 cm-1, which can be assigned as the intralayer optical modes in BCN and C2N, respectively. Besides that, both of them are coupled with phonon modes below 200 cm-1, which can be intralayer acoustic modes, or interlayer modes induced by vdW interaction.

Trying to understand which phonon mode plays a crucial role in such a fast interlayer e-h recombination, we perform frozen phonon NAMD for the intralayer optical modes around 420 and 670 cm-1 and all the soft phonon modes below 200 cm-1 (more details can be found in the Supporting Information). Among all these modes, we find that three intralayer optical phonon modes (two outof-plane modes in BCN at 419 and 443 cm-1 and one inplane mode in C2N at 404 cm-1) play the most important role in the interlayer e-h recombination process for excited electrons, and the interlayer shear mode (at 70 cm1 ) play the most important role for the excited holes. In Figure 4 (a-d) we plot the atomic motions of these phonon modes and the excited e/h dynamics when they are excited. Figure 4 (e-h) show the time dependent energy level change along with these four modes. One can see that for all these phonon modes, the VB@BCN is pushed to higher energy and CB@C2N is stabilized. Thus the band gap between VB@BCN and CB@C2N is reduced significantly comparing to the optimized static system. This is because that the VB@BCN has antibonding character and CB@C2N has the bonding character. For the optimized structure, CN bond in the bottom C2N layer locates in the center of hexagon of the top BCN layer. This is due to the repulsive steric effects as discussed by Liu et al.47. In this case, the interaction between the two layers is weak. From Figure 4 (a-d) one can see that for the three intralayer phonon modes, BCN or C2N vibrates almost solely without coupling with the other layer. Together with the shear mode, for all these four modes the interlayer relative movements are significant. When such phonons are excited, the hybridization between the BCN and C2N is increased. Both the band gap reduction and wave functional coupling enhancement will increase the interlayer NAC and enhance the interlayer e-h recombination.


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ments may efficiently reduce the band gap, enhance the orbital coupling and thus accelerate the e-h recombination. We propose that for 2D vdW heterostructures, if the interlayer band gap is smaller than the intralayer band gap, then with the assistance of the interlayer relative movements, the sufficient direct interlayer e-h recombination can be achieved. All these results lead to one conclusion that 2D vdW heterostructure family is convincing for new type of direct Z-scheme photocatalysts searching.

ASSOCIATED CONTENT Supporting Information Available: Geometric and electronic structures of monolayer BCN and C2N; The calculated band structures of orbital distribution of CBM and VBM of the BCN/C2N heterostructure using PBE and HSE06 functionals; NAMD calculations details. AUTHOR INFORMATION Corresponding Author *Email: [email protected], [email protected] ORCID Ruiqi Zhang: 0000-0002-7820-6020 Jin Zhao: 0000-0003-1346-5280 Jinlong Yang: 0000-0002-5651-5340 Author Contributions R.Z. and L.Z. contributed equally to this work. Figure 4 (a-d) The atomic motions and the timedependent excited e/h population when the four crucial phonon modes are excited. The solid and dash lines represent interlayer and intralayer e-h recombination, respectively. (e-h) The time dependent energy level change along with the four crucial modes. The green/blue dash lines show averaged energies of CBM/VBM at zero temperature. We propose such ultrafast interlayer e-h recombination is possible to exist in different 2D vdW heterostructures. First, the interlayer relative movements generally exist in 2D vdW heterostructures, however, are lacking in the heterostructures with strong interaction. Since vdW interaction is rather weak, such kind of interlayer relative movements are easy to be excited and can exist even in low temperatures. For example, the shear mode has a very low frequency at 70 cm-1. Second, in 2D vdW heterostructures, usually the most stable stacking is determined by the repulsive steric effects 47,48. The bonding and antibonding properties of CBM and VBM also commonly exist26,48. Thus the interlayer relative move-

Notes The authors declare no competing financial interest.

ACKNOWLEDGMENT This work is partially supported by the National Natural Science Foundation of China, Grant No. 11620101003, 11704363, 21421063, 21233007; the Fundamental Research Funds for the Central Universities WK3510000005, National Key Research and Development Program (Grants No. 2016YFA0200604, 2017YFA0204904), the Chinese Academy of Sciences (CAS) (Grants No. XDB01020300). We used computational resources of Super-computing Center of University of Science and Technology of China, Supercomputing Center of Chinese Academy of Sciences, Tianjin and Shanghai Supercomputer Centers, Environmental Molecular Sciences Laboratory at the PNNL, a user facility



sponsored by the DOE Office of Biological and Environmental Research

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