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Article

Stacking-Mediated Type-I/Type-II Transition in Two-Dimensional MoTe2/PtS2 Heterostructure: A First-Principles Simulation

1
School of Mechanical and Electronic Engineering, Nanjing Forestry University, Nanjing 211189, China
2
School of Mechanical Engineering, Wanjiang University of Technology, Maanshan 243031, China
3
School of Automation, Xi’an University of Posts and Telecommunications, Xi’an 710121, China
4
School of Automation and Information Engineering, Xi’an University of Technology, Xi’an 710048, China
*
Author to whom correspondence should be addressed.
These authors contributed equally to this work.
Submission received: 28 February 2022 / Revised: 12 March 2022 / Accepted: 17 March 2022 / Published: 18 March 2022
(This article belongs to the Special Issue Semiconductor Photocatalysts)

Abstract

:
Recently, a two-dimensional (2D) heterostructure has been widely investigated as a photocatalyst to decompose water using the extraordinary type-II band structure. In this work, the MoTe2/PtS2 van der Waals heterostructure (vdWH) is constructed with different stacking structures. Based on density functional calculations, the stacking-dependent electronic characteristic is explored, so that the MoTe2/PtS2 vdWH possesses type-I and type-II band structures for the light-emitting device and photocatalyst, respectively, with decent stacking configurations. The band alignment of the MoTe2/PtS2 vdWH is also addressed to obtain suitable band edge positions for water-splitting at pH 0. Furthermore, the potential drop is investigated, resulting from charge transfer between the MoTe2 and PtS2, which is another critical promotion to prevent the recombination of the photogenerated charges. Additionally, the MoTe2/PtS2 vdWH also demonstrates a novel and excellent optical absorption capacity in the visible wavelength range. Our work suggests a theoretical guide to designing and tuning the 2D heterostructure using photocatalytic and photovoltaic devices.

1. Introduction

Hydrogen (H2) is regarded as an important energy source to alleviate environmental pollution and energy shortage, because the combustion productions are almost water. Comparing the bulk photocatalysts, its use of two-dimensional (2D) materials as a photocatalyst to decompose the water is advantageous characteristic [1,2,3]. Since the graphene was proposed to have novel performances [4], tremendous efforts were made to develop other 2D materials [5,6,7,8]. 2D semiconductors show a broad specific surface area [9], suggesting extraordinary electronic [10,11], thermal [12,13] and optical [14,15] performances. Especially, the large surface area can provide more active sites in the photocatalytic process, which also contributes to the photoexcited carrier motion [16]. Furthermore, some 2D materials have been proved to be potential photocatalysts [17,18,19,20].
At the same time, when the single semiconductor is used as a photocatalyst to decompose water, the photogenerated charges move to the surface of the 2D materials. Even if the larger specific surface area of the 2D materials provides a shorter path, the rapid recombination between the photogenerated electrons and holes also hinders photocatalytic efficiency. Thus, the 2D heterostructure constructed by two different semiconductors is adopted to separate the photogenerated electrons and holes using an extraordinary type-II band structure. More importantly, some strategies are further conducted to modulate the novel properties of the heterostructure, such as external electric field [21], external strain [22] and imperfection [23]. When the 2D heterostructure is constructed, there are possible stacking configurations. These stacking structures possess a similar binding energy (Eb) but different properties. For example, the charge transfer of the MoS2/WS2 heterostructure is strongly dependent on the interlayer stacking configurations using optical, two-color, ultrafast pump−probe spectroscopy [24]. The valence band-splitting is remarkable. It is induced in a multilayer heterostructure based on transition-metal dichalcogenide (TMD) using stacking engineering in spintronics [25]. Additionally, the different stacking styles of the WSe2/WS2 heterostructure can be prepared by vapor growth, which also affects the optical properties [26]. These results suggest that the stacking configurations of the heterostructure have a promising impact on the electronic and optical performances of the 2D heterostructure when used as a photocatalyst.
Recently, a novel transition metal dichalcogenides (TMDs) material, 2D MoTe2, was prepared with a chemical vapor deposition synthesis method using promising nanoelectronics [27]. MoTe2 also possesses excellent electronic [28], carrier transport [29] and thermoelectric [30] properties. Another TMDs, 2D PtS2 was also investigated as a heterostructure, such as PtS2/InSe [31], HfS2/PtS2 [32] and PtS2/arsenene [33], which are potential photocatalysts for water-splitting. The synthesized MoTe2 and PtS2 provide the possibility of preparing the MoTe2/PtS2 heterostructure using potential photocatalytic, photovoltaic, and optical devices. The stacking tuning of the electronic performances of the 2D materials is also a popular method. Therefore, in this report, we aim to study these novel TMDs materials, using first-principles simulations, to explore the response of the structural, electronic and optical performances to the stacking configuration of the MoTe2/PtS2 heterostructure as a latent further nano-device, which could provide theoretical guidance for the design of the 2D heterostructure.

2. Computing Method

Using the Vienna ab initio simulation package, the first-principles simulations were employed using the density functional theory [34,35]. The core electrons were considered using the projector augmented wave potentials (PAW) [36], which were explored using the Perdew–Burke–Ernzerhof (PBE) functional together with the generalized gradient approximation (GGA) [37]. In all calculations, the Grimme was conducted using a DFT-D3 method to describe the weak dispersion forces [38]. The Heyd–Scuseria–Ernzerhof (HSE06) hybrid functional was utilized [39]. Energy cut-off was set at 550 eV; Monkhorst–Pack k-point grids were15 × 15 × 1. The vacuum space was selected to be 25 Å to hold back the forces between the nearby slabs. The convergence force in the simulations was 0.01 eV·Å−1; at the same time, the energy converged to 0.01 meV. The binding energy (Eb) of the MoTe2/PtS2 heterostructure was decided by:
Eb = EMoTe2/PtS2EMoTe2EPtS2,
where the EMoTe2/PtS2, EMoTe2 and EPtS2 are the total energy of the MoTe2/PtS2 heterostructure, pristine MoTe2 and PtS2 monolayers, respectively. The charge density difference (Δρ) was calculated by:
Δρ = ρMoTe2/PtS2ρMoTe2ρPtS2,
where the ρMoTe2/PtS2, ρMoTe2 and ρPtS2 are total charge density of the MoTe2/PtS2 heterostructure, pristine MoTe2 and PtS2 monolayers, respectively. The optical absorption property of the monolayered was obtained as follows:
α ( ω ) = 2 ω c { [ ε 1 2 ( ω ) + ε 2 2 ( ω ) ] 1 / 2 ε 1 ( ω ) } 1 / 2
where the angular frequency, absorption coefficient and speed of light are used by ω, α and c, respectively. ε 1 ( ω ) and ε 2 ( ω ) were used as real and imaginary elements in the dielectric constant.

3. Results and Discussion

Before constructing the MoTe2/PtS2 heterostructure, the structure of MoTe2 and PtS2 monolayers were optimized by the 3.529 Å and 3.564 Å, respectively. The obtained band energy of the MoTe2 and PtS2 monolayers are exhibited in Figure S1 in the Supporting Information, with bandgaps of 1.22 eV and 2.60 eV, respectively. Then, the MoTe2/PtS2 heterostructure was formed by six different representative structures, shown in Figure S2, named from P1 to P6. For example, the P1 configuration was formed by putting the Mo atoms and the Te atoms on top of the Pt atoms and the upper S atoms. P2 was built so that the Mo atoms are on top of the Pt atoms, while the Te atoms were located on top of the lower S atoms. The following investigations are all based on these six configurations.
The binding energy of these MoTe2/PtS2 heterostructures is summarized in Table 1, which suggests the van der Waals interactions in these interfaces [40]. The bond lengths of Mo–Te and Pt–S are almost small changes compared with those in pristine MoTe2 (2.74 Å) and PtS2 (2.40 Å) monolayers, which further demonstrates the MoTe2/PtS2 vdW heterostructures (vdWH). In addition, the interface across the interface of these MoTe2/PtS2 vdWH is also calculated by Table 1.
The projected band energy of the MoTe2/PtS2 vdWH with different stacking configurations is calculated in Figure 1. One can see that P1-, P2-, P3- and P6-MoTe2/PtS2 vdWHs possess a type-II band structure, with the conduction-band minimum (CBM) resulting from PtS2 and the valence-band maximum (VBM) from MoTe2. While the P4- and P5-MoTe2/PtS2 vdWHs have a type-I band alignment by the CBM and VBM located at the MoTe2 monolayer. Furthermore, the bandgap obtained with these MoTe2/PtS2 vdWHs is explained in Table 1. P3-MoTe2/PtS2 vdWH has a narrow bandgap of about 0.95 eV. It is worth noting that the direct bandgaps in the MoTe2/PtS2 vdWH from the MoTe2 are 1.33 eV, 1.30 eV, 1.34 eV, 1.34 eV, 1.31 eV and 1.35 eV for from P1 to P6, respectively.
The type-II band alignment in P1-, P2-, P3- and P6-MoTe2/PtS2 vdWHs provides the ability to separate the photoexcited charges, as shown in Figure 2a. With the assistance from the conduction-band offset (CBO), the photoexcited electrons at the conduction-band (CB) of the MoTe2 continue to flow to the CB of the PtS2, while the photoexcited holes at the valence-band (VB) of the PtS2 migrate to the VB of the MoTe2 under the valence-band offset (VBO). Thus, the photoexcited electrons and the holes induce the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) at PtS2 and MoTe2, respectively, which can be used as a potential photocatalyst. In addition, the intrinsic type-I band structure of P4- and P5-MoTe2/PtS2 vdWHs results in a unidirectional flow mode for excited charges, which is a promising light-emitting device.
Furthermore, the band edge positions of these MoTe2/PtS2 vdWHs are obtained by HSE06 calculations in Figure 3, and compared with the HER and OER potential energy for the water-splitting at pH 0. One can see that the P-4 and P-6 MoTe2/PtS2 vdWHs possess a decent band alignment, which can promote the HER and OER for water-splitting at pH 0. Additionally, together with a type-II band structure, the P-6 MoTe2/PtS2 vdWH can be considered as an advantageous photocatalyst to decompose water. Although the P-4 MoTe2/PtS2 vdWH has a type-II band alignment to separate the photogenerated electrons and holes, the suitable band edge positions still have the ability to induce redox for water-splitting. Furthermore, the type-I heterostructure is also reported to show a novel photocatalytic performance [41,42].
The interfacial characteristics of the MoTe2/PtS2 vdWHs are investigated using the charge density difference and potential drop across the interface. Using Equation (2), the charge density difference in these MoTe2/PtS2 vdWHs is calculated, showing that the PtS2 layer obtained the electrons from the MoTe2 layer (Figure 4). Additionally, the charge transfer between the MoTe2 and PtS2 was investigated by Bader charge analysis [43], as shown in Table 1, which suggests a maximum charge transfer in P6-MoTe2/PtS2 vdWH of about 0.047 electrons. Furthermore, the potential drop (shown by Figure 5) in the interface for MoTe2/PtS2 vdWHs is addressed in Table 1. One can see that MoTe2/PtS2 vdWHs possesses a pronounced potential drop across the interface, ranging from 4.41 eV to 4.67 eV, which is larger than that in the WSSe/BSe vdW heterostructure [44]. Importantly, this potential drop can act as a significant motivating force to separate the photogenerated electrons and holes in type-I and type-II heterostructures [45,46].
The visible-light absorption capacity of these MoTe2/PtS2 vdWHs is further investigated, as in Figure 6, which is also a crucial performance using a photocatalyst. The calculated visible-light absorption ability demonstrates that the maximum absorption peaks of the P1-, P2-, P3- and P6-MoTe2/PtS2 vdWHs are obtained by 6.40 × 105 cm−1, 7.10× 105 cm1, 6.26 × 105 cm−1, 6.28 × 105 cm−1, 6.57 × 105 cm−1 and 6.85 × 105 cm−1, which are located at 369 nm, 379 nm, 369 nm, 378 nm, 380 nm and 376 nm, respectively. Importantly, some absorption peaks also exist, in the range 500−600 nm, for these MoTe2/PtS2 vdWHs. The calculated light absorption peak in these MoTe2/PtS2 vdWH is also larger than that of other heterostructures that are used as photocatalysts, such as CdO/Arsenene (8.47 × 104 cm−1) [47], AlN/Zr2CO2 (3.97× 105 cm−1) [48] and Hf2CO2/AlN (3.63× 105 cm−1) [49]. It is worth noting that the strongest absorption peak in these MoTe2/PtS2 vdWHs is 8.12 × 105 cm−1 at 333 nm, for P5-MoTe2/PtS2 vdWH. The results show that the MoTe2/PtS2 vdWHs possesses a fantastic and tunable optical performance using the stacking configuration.

4. Conclusions

Using first-principles simulations, the structural electronic natures of the 2D MoTe2/PtS2 vdWHs are addressed. These are formed by different stacking configurations. P-4 and P-5 MoTe2/PtS2 vdWHs possess a type-I band structure for a light-emitting device, while others have type-II band alignment to separate the photogenerated electrons and holes. Furthermore, the band edge positions of these MoTe2/PtS2 vdWHs are investigated, and the P-6 MoTe2/PtS2 vdWHs have suitable potential to induce the redox reactions for water-splitting at pH 0 when used as a promising photocatalyst. The MoTe2/PtS2 vdWHs also show stacking-dependent interfacial and excellent optical properties. All these results suggest a theoretical method that could be used to design and tune the performances of a 2D heterostructure.

Supplementary Materials

The following supporting information can be downloaded at: https://0-www-mdpi-com.brum.beds.ac.uk/article/10.3390/cryst12030425/s1, Figure S1: The HSE06 calculated band structure of the (a) MoTe2 and (b) PtS2 monolayers. The Fermi level is set as 0 eV; Figure S2: The MoTe2/PtS2 heterostructure constructed by (a) P1, (b) P2, (c) P3, (d) P4, (e) P5 and (f) P6 stacking configurations. The yellow, gray, red, and blue balls represent S, Pt, Mo, and Te atoms, respectively.

Author Contributions

Conceptualization, K.R. and Z.Z.; methodology, K.R.; software, Z.C.; validation, K.W. and W.H.; formal analysis, Z.Z.; investigation, K.R.; resources, K.R.; data curation, K.W.; writing—original draft preparation, K.R.; writing—review and editing, Z.Z.; visualization, W.H.; supervision, K.W.; project administration, Z.C.; funding acquisition, Z.Z. All authors have read and agreed to the published version of the manuscript.

Funding

We thank the natural science research project of colleges and universities in Anhui Province (KJ2020A0838).

Institutional Review Board Statement

Not applicable.

Informed Consent Statement

Not applicable.

Data Availability Statement

Not applicable.

Conflicts of Interest

The authors declare that they have no competing interest.

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Figure 1. The projected band structure of the MoTe2/PtS2 vdWH with the (a) P1, (b) P2, (c) P3, (d) P4, (e) P5 and (f) P6 stacking configurations.
Figure 1. The projected band structure of the MoTe2/PtS2 vdWH with the (a) P1, (b) P2, (c) P3, (d) P4, (e) P5 and (f) P6 stacking configurations.
Crystals 12 00425 g001
Figure 2. The photoexcited charge flow path in (a) type-II and (b) type-II band alignment of the MoTe2/PtS2 vdWH.
Figure 2. The photoexcited charge flow path in (a) type-II and (b) type-II band alignment of the MoTe2/PtS2 vdWH.
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Figure 3. The band edge positions of the MoTe2/PtS2 vdWH with different stacking structures against the redox potential energy of the water-splitting at pH 0.
Figure 3. The band edge positions of the MoTe2/PtS2 vdWH with different stacking structures against the redox potential energy of the water-splitting at pH 0.
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Figure 4. The charge density difference between the MoTe2 and PtS2 layers in the heterostructure with the (a) P1, (b) P2, (c) P3, (d) P4, (e) P5 and (f) P6 stacking configurations; the purple and cyan marks show losing and obtaining electrons, respectively.
Figure 4. The charge density difference between the MoTe2 and PtS2 layers in the heterostructure with the (a) P1, (b) P2, (c) P3, (d) P4, (e) P5 and (f) P6 stacking configurations; the purple and cyan marks show losing and obtaining electrons, respectively.
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Figure 5. The calculated potential drop across the MoTe2/PtS2 vdWH interface with different stacking styles.
Figure 5. The calculated potential drop across the MoTe2/PtS2 vdWH interface with different stacking styles.
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Figure 6. The HSE06 calculated optical absorption of the MoTe2/PtS2 vdWH with different stacking styles.
Figure 6. The HSE06 calculated optical absorption of the MoTe2/PtS2 vdWH with different stacking styles.
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Table 1. The obtained binding energy (Eb, eV), bond length (B, Å), the interface across the interface (H, Å), the bandgap (Eg, eV), the charge transfer (Δρ, electron) and potential drop (ΔV, eV) in the optimized MoTe2/PtS2 heterostructure constructed with different stacking styles.
Table 1. The obtained binding energy (Eb, eV), bond length (B, Å), the interface across the interface (H, Å), the bandgap (Eg, eV), the charge transfer (Δρ, electron) and potential drop (ΔV, eV) in the optimized MoTe2/PtS2 heterostructure constructed with different stacking styles.
EbBMo–TeLPt–SHEgΔρΔV
P1Type-II−17.08 2.732.403.791.270.0474.416
P2Type-II−26.39 2.732.392.851.200.0514.578
P3Type-II−17.40 2.732.403.770.950.0174.417
P4Type-I−25.98 2.732.403.101.350.0334.584
P5Type-I−26.39 2.732.403.061.310.0354.558
P6Type-II−28.10 2.732.392.871.440.0474.672
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Ren, K.; Zhu, Z.; Wang, K.; Huo, W.; Cui, Z. Stacking-Mediated Type-I/Type-II Transition in Two-Dimensional MoTe2/PtS2 Heterostructure: A First-Principles Simulation. Crystals 2022, 12, 425. https://0-doi-org.brum.beds.ac.uk/10.3390/cryst12030425

AMA Style

Ren K, Zhu Z, Wang K, Huo W, Cui Z. Stacking-Mediated Type-I/Type-II Transition in Two-Dimensional MoTe2/PtS2 Heterostructure: A First-Principles Simulation. Crystals. 2022; 12(3):425. https://0-doi-org.brum.beds.ac.uk/10.3390/cryst12030425

Chicago/Turabian Style

Ren, Kai, Zhengyang Zhu, Ke Wang, Wenyi Huo, and Zhen Cui. 2022. "Stacking-Mediated Type-I/Type-II Transition in Two-Dimensional MoTe2/PtS2 Heterostructure: A First-Principles Simulation" Crystals 12, no. 3: 425. https://0-doi-org.brum.beds.ac.uk/10.3390/cryst12030425

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