Research paperControlling electronic properties of PtS2/InSe van der Waals heterostructure via external electric field and vertical strain
Graphical abstract
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 () 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.
References (71)
- et al.
Linear magneto-electron-light interaction in ultranarrow armchair graphene and boronitrene nanoribbons
Diamond Related Mater.
(2019) - et al.
Study on structural, electronic and magnetic properties of sn atom adsorbed on defective graphene by first-principle calculations
Appl. Surf. Sci.
(2014) - et al.
First-principles study of the alkali earth metal atoms adsorption on graphene
Appl. Surf. Sci.
(2015) Impurity doping effects on the orbital thermodynamic properties of hydrogenated graphene, graphane, in harrison model
Phys. Lett. A
(2016)- et al.
Combined effect of the perpendicular magnetic field and dilute charged impurity on the electronic phase of bilayer aa-stacked hydrogenated graphene
Phys. Lett. A
(2018) - et al.
Anisotropic magneto-thermoelectric properties of single-layer dilute charged impurity-infected black phosphorus
Physica E
(2019) - et al.
Direction-dependent electronic phase transition in magnetic field-induced gated phosphorene
J. Magn. Magn. Mater.
(2018) - et al.
Impurity-induced anisotropic semiconductor-semimetal transition in monolayer biased black phosphorus
Phys. Lett. A
(2018) - et al.
Pauli magnetic susceptibility of doped and biased phosphorene in the presence of zeeman magnetic field and dilute charged impurity
Superlatt. Microstruct.
(2018) - et al.
Hydrogenated and halogenated blue phosphorene as Dirac materials: a first principles study
Appl. Surf. Sci.
(2017)
Combined electric and magnetic field-induced anisotropic tunable electronic phase transition in AB-stacked bilayer phosphorene
Physica E
The effects of strain on dc transverse and spin-valley hall conductivity of ferromagnetic MoS2 and silicene
J. Magn. Magn. Mater.
Strain dependent electronic and optical properties of PtS2 monolayer
Chem. Phys. Lett.
Electric field effects on the electronic and optical properties in C2N/Sb van der Waals heterostructure
Carbon
Modulation of interfacial electronic properties in PbI2 and BN van der Waals heterobilayer via external electric field
Appl. Surf. Sci.
Tunable electronic properties of MoS2/ReS2 van der waals heterostructure from first-principles study
Optik
Strain effects on the schottky contacts of graphene and MoSe2 heterobilayers
Physica E
Electric field effect in atomically thin carbon films
Science
100-GHz transistors from wafer-scale epitaxial graphene
Science
Effect of a high- environment on charge carrier mobility in graphene
Phys. Rev. Lett.
Approaching ballistic transport in suspended graphene
Nat. Nanotechnol.
Two-dimensional gas of massless dirac fermions in graphene
Nature
Magneto-EELS of armchair boronitrene nanoribbons
RSC Adv.
Interplay of orbital hopping and perpendicular magnetic field in anisotropic phase transitions for bernal bilayer graphene and hexagonal boron-nitride
Phys. Chem. Chem. Phys.
Perturbation tuning of plasmon modes in semiconductor armchair nanoribbons
Phys. Rev. B
Phosphorene: an unexplored 2D semiconductor with a high hole mobility
ACS Nano
Phosphorene excites materials scientists
Nature News
Charged impurity-tuning of midgap states in biased bernal bilayer black phosphorus: an anisotropic electronic phase transition
Phys. Chem. Chem. Phys.
On the influence of dilute charged impurity and perpendicular electric field on the electronic phase of phosphorene: Band gap engineering
Europhys. Lett.
Electronics and optoelectronics of two-dimensional transition metal dichalcogenides
Nat. Nanotechnol.
The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets
Nat. Chem.
Role of spin-orbit interaction and impurity doping in thermodynamic properties of monolayer MoS2
J. Elect. Mater.
Tuning the electronic properties of semiconducting transition metal dichalcogenides by applying mechanical strains
ACS Nano
Zeeman-magnetic-field-induced magnetic phase transition in doped armchair boron-nitride nanoribbons
Europhys. Lett.
Structural and electronic properties of monolayer group III monochalcogenides
Phys. Rev. B
Cited by (30)
Tuning electronic properties of Z-scheme InSe/HfS<inf>2</inf> heterostructure by external electric field and biaxial strain
2023, Materials Science in Semiconductor ProcessingHigh solar-to-hydrogen efficiency in Arsenene/GaX (X = S, Se) van der Waals heterostructure for photocatalytic water splitting
2021, Journal of Alloys and CompoundsCitation Excerpt :They also exhibit excellent photocatalytic properties when they used as a heterostructure, which significantly increase the power conversion efficiency (PCE) by N atom doping [49], showing great potential for photocatalyst to decompose water. Other group-III monochalcogenide based heterostructure, such as PtS2/InSe, whose electronic properties can be tuned by external electric field and vertical strain [50]; CdS/InSe heterostructure has been reported as a photocatalyst possessing direct Z-scheme characteristic in water splitting [51]; by controlling the Schottky contact types under vertical strain, the graphene/InSe heterostructure can be used in electronic and optoelectronic devices [52]; the high carrier mobility, ranging about 103–104 cm2 V−1 s−1, is proved for electron and hole in InSe/Zr2CO2 heterostructure [53]; the excellent charge separation ability in Sb/InSe heterostructure provides a promising application for photodetectors and electronics [54]. Although lots of researches have been implemented to construct the As or group-III monochalcogenide monolayers based heterostructure for water splitting, only rarely works focus on the As/GaS and As/GaSe heterostructures, and the monolayers we selected have been prepared experimentally.
Strain dependent electronic transport of pristine Si and Ge nanowires
2021, Computational Materials ScienceStacking impact on the optical and electronic properties of two-dimensional MoSe<inf>2</inf>/PtS<inf>2</inf> heterostructures formed by PtS<inf>2</inf> and MoSe<inf>2</inf> monolayers
2020, Chemical PhysicsCitation Excerpt :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.
Tunable electronic and optical properties of 2D PtS<inf>2</inf>/MoS<inf>2</inf> van der Waals heterostructure
2020, Physica E: Low-Dimensional Systems and Nanostructures