Research paper
Controlling electronic properties of PtS2/InSe van der Waals heterostructure via external electric field and vertical strain

https://doi.org/10.1016/j.cplett.2019.03.048Get rights and content

Highlights

  • Electronic properties of PtS2/InSe vdWH were investigated.

  • PtS2/InSe vdWH forms a type-II band alignment with an indirect band gap.

  • Electronic properties of PtS2/InSe vdWH can be controlled by strain and electric field.

  • These findings suggest attractive potential application for PtS2/InSe heterostructure as a novel optolectronic nanodevices.

Abstract

In this letter, we systematically investigate the electronic properties of the PtS2/InSe heterostructure using first-principle calculations. At the equilibrium interlayer distance D = 3.23 Å, the PtS2/InSe heterostructure displays a semiconducting character with an indirect band gap. Moreover, it forms a type-II band alignment, making the PtS2/InSe heterostructure a potential material for efficient separation of photogenerated electron-hole pairs. More interestingly, by applying vertical strain and electric field, the electronic properties of the PtS2/InSe heterostructure can be effectively controlled, and a semiconductor-to-metal transition even emerges. These findings suggest attractive potential application for PtS2/InSe heterostructure as a novel optolectronic nanodevices, along with a potential pholocatalyst.

Introduction

Since the discovery in 2004, graphene [1] has become one of the materials that has attracted both theoretical and experimental scientists due to its extraordinary physical properties [2], [3], [4]. However, the application of graphene to technology, especially in the field of optoelectronic nanodevices, still faces certain difficulties, in which the cause may be due to graphene having zero energy gap [5] and incompatibility between graphene and silicon electronic components. So far, there are many approaches to modulate the electronic states of graphene, i.e. to open a sizable gap around the Fermi level of graphene, that are stacking layers, electric field, doping, functionalization, edge effects [6], [7], [8], [9], [10], [11], [12], [13].

In parallel with finding a way to overcome this limitation of graphene, a new research direction has emerged strongly in the last five years. That is looking for alternative materials. This new research has focused on two-dimensional (2D) materials such as phosphorene [14], [15], [16], [17], [18], [19], [20], [21], [22], [23], transition metal dichalcogenides (TMDs) [24], [25], [26], [27], [28], hexagonal boron nitride (h-BN) [29] and post-transition metal chalcogenides (PTMCs) [30], [31], and so on. Unlike graphene, these 2D materials are semiconductors with interesting properties and thus, they become potential candidate for applications in nanotechnology, such as photodetectors [32], [33], field effect transistors (FETs) [32], [34]. As a new member of the family of TMDs and PTMCs, 2D PtS2 [35], [36], [37] and InSe [38], [39], [40] materials are gaining great attention due to their promising physical and chemical properties, which are favorable for furture applications in electronic and optoelectronic devices. It was shown that 2D PtS2 material is a semiconductor with a layer-dependent indirect band gap, varying from 1.60 eV (1.80 eV) of monolayer to 0.25 eV (0.48 eV) of bulk, obtained from experimental measurement (DFT calculation) [35]. Similar to 2D PtS2 material, single-layer InSe has been synthesized experimentally [38] and its band gap depends strongly on the number of layers. Bulk InSe has a direct band gap, which can also transform to an indirect one of monolayer [41]. These properties of InSe material make it suitable for novel high-performance applications in optoelectronic devices, such as photodetectors and field-effect transistors (FETs) [42], [43].

An another method currently being investigated is the creation of van der Waals (vdW) layered heterostructures from different 2D materials, thereby allowing for a better control of the electronic properties of these 2D materials. Layers of 2D materials are stacked to create large electric fields originating from the difference in work function. In addition, experimental and theoretical studies have shown that the major electronic properties of 2D materials are preserved due to the weak vdW interaction between layers in the heterostructures [44], [45], [46], [47], [48]. To date, there exists a large number of vdW heterostructures based on different 2D materials, such as graphene/TMDs [46], [49], [50], [51], C2N/Sb [52], PbI2/BN [53], phosphorene/GaN [47], and so on. Very recently, TMDs/PTMCs vdW heterostructures, such as MoS2/GaSe [54], MoS2/InSe [55], GeSe/MoS2 [56] and so on have been subjected to extensive investigations by theory and experiment. Chen et al. investigated the electronic properties of MoS2/InSe vdW heterostructure. It was shown that such vdW heterostructure forms a type-II band alignment, which can be modulated by applying electric field or by changing the interlayer distance. To the best of our knowledge, up to now, there is no literature about the electronic properties of PtS2/InSe vdW heterostructure as well as the effects of strain engineering and electric field on their properties.

Therefore, in this letter, we design a novel vdW heterostructure based on 2D PtS2 and InSe monolayers and investigate the electronic properties of the PtS2/InSe vdW heterostructure using first-principle calculations. In addition, the effects of the vertical strain and electric field on the electronic properties of heterostructure have also been considered.

Section snippets

Computational details

Our calculations of the geometric optimization and electronic properties were performed using the simulated Quantum Espresso package [57] through density functional theory (DFT). The Perdew-Burke-Ernzerhof (PBE) potential [58] of the generalized gradient approximation (GGA) [59] was used for describe the exchange-correlation energy. In addition, to describe correctly the weak vdW interactions, occurring between the different 2D PtS2 and InSe layers, the London-dispersion corrected DFT-D2 method

Results and discussion

The atomic structure of the PtS2/InSe HS was built by placing the PtS2 ML on top of the InSe ML using a supercell, consisting of a (2 × 2) PtS2 supercell and (3×3) InSe supercell, as displayed in Fig. 1. Our calculated lattice mismatch between the PtS2 and InSe supercell is very small and less than 2%, which show a little influence on the electronic characteristics of the PtS2/InSe HS. Then, the geometric structure of the PtS2/InSe HS was fully relaxed to obtain the equilibrium state with the

Conclusions

In summary, we investigated the electronic properties of PtS2/InSe van der Waals heterostructure under vertical strain and electric field through first-principle calculations. Our results reveals that the weak vdW interactions are dominated in the PtS2/InSe HS, which has a negative binding energy of −73.14 meV at the equilibrium interlayer distance D = 2.32 Å. The PtS2/InSe HS possesses a semiconducting behavior with a direct band gap of 1.21 eV and forms a type-II band alignment, which may

Conflict of interest

The authors declared that there is no conflict of interest.

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      At the top, the improved electronic structures in vdW can be facilely carried out in some method such as the strain [41–44], surface functionalization [45], the thickness of the layer [46], doping [47–50], electric field [51–53], and the changing of the layer stacking [30]. Recently, a large number of the experimental and theoretical reports focused on the 2D vdW heterostructures that contain PtS2 or MoSe2 monolayers including, but not limited, PtS2/PtSe2 [54], MoSe2/phosphorene [55], MoS2/PtS2 [56], PtS2/MoS2 [57], MoSe2 /WS2 [58], PtS2/InSe [59], GaSe/MoSe2 [60], WSe2/MoSe2 [61], graphene/PtS2 [62], MoTe2/MoSe2 [63], GaS/MoSe2 [64], graphene/MoSe2 [65], borophane/MoSe2 [66], AlN/MoSe2 [67], InSe/MoSe2 [68], MoS2/MoSe2 [69], MoSe2/ZnO [70], PbI2/PtS2 [71], and silicene/MoSe2 [72] and so on. Notwithstanding, as far as I know, there is no investigation has yet been reported on the optical and band structure properties of MoSe2/PtS2 vdW heterostructures.

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