Electronic structure,optoelectronic properties and enhanced photocatalytic response of GaN–GeC van der Waals heterostructures: a first principles study

In this work, we systematically studied the electronic structure and optical characteristics of van der Waals (vdW) heterostructure composed of a single layer of GaN and GeC using first principles calculations. The GaN–GeC vdW heterostructure exhibits indirect band gap semiconductor properties and possesses type-II energy band arrangement, which will help the separation of photogenerated carriers and extend their lifetime. In addition, the band edge positions of the GaN–GeC heterostructure meet both the requirements of water oxidation and reduction energy, indicating that the photocatalysts have the potential for water decomposition. The GaN–GeC heterostructure shows obvious absorption peaks in the visible region, leading to the efficient use of solar energy. Tensile and compressive strains of up to 10% are also proposed. Tensile strain leads to an increase in the blue shift of optical absorption, whereas a red shift is observed in the case of the compressive strain. These fascinating characteristics make the GaN–GeC vdW heterostructure a highly effective photocatalyst for water splitting.

In this work, we systematically studied the electronic structure and optical characteristics of van der Waals (vdW) heterostructure composed of a single layer of GaN and GeC using first principles calculations.     

Tunable electronic and optical properties of a BAs/As heterostructure by vertical strain and external electric field

Based on the first-principles method, we investigated the electronic properties of a BAs/arsenene (As) van der Waals (vdW) heterostructure and found that it has an intrinsic type-II band alignment with a direct band gap of 0.25 eV, which favors the separation of photogenerated electrons and holes. The band gap can be effectively modulated by applying vertical strain and external electric field, displaying a large alteration in the band gap via the strain and experiencing an indirect-to-direct band gap transition. Moreover, the band gap of the heterostructure varies almost linearly with external electric field, and the semiconductor-to-metal transition can be realized in the presence of a strong electric field. The calculated band alignment and optical absorption reveal that the BAs/As heterostructure could present an excellent light-harvesting performance. The absorption strength can be tuned mainly by interlayer coupling, while external electric field shows clear regulating effects on the absorption strength and absorption edge.

The CBM (VBM) of the heterostructure is mainly contributed by the BAs (arsenene), which will favor the separation of photogenerated electron–hole pairs.     

Boosting the photocatalytic H2 evolution activity of type-II g-GaN/Sc2CO2 van der Waals heterostructure using applied biaxial strain and external electric field

Two-dimensional (2D) van der Waals (vdW) heterostructures are a new class of materials with highly tunable bandgap transition type, bandgap energy and band alignment. Herein, we have designed a novel 2D g-GaN/Sc₂CO₂ heterostructure as a potential solar-driven photocatalyst for the water splitting process and investigate its catalytic stability, interfacial interactions, and optical and electronic properties, as well as the effects of applying an electric field and biaxial strain using first-principles calculation. The calculated lattice mismatch and binding energy showed that g-GaN and Sc₂CO₂ are in contact and may form a stable vdW heterostructure. Ab initio molecular dynamics and phonon dispersion simulations show thermal and dynamic stability. g-GaN/Sc₂CO₂ has an indirect bandgap energy with appropriate type-II band alignment relative to the water redox potentials. Meanwhile, the interfacial charge transfer from g-GaN to Sc₂CO₂ can effectively separate electron–hole pairs. Moreover, a potential drop of 3.78 eV is observed across the interface, inducing a built-in electric field pointing from g-GaN to Sc₂CO₂. The heterostructure shows improved visible-light optical absorption compared to the isolated g-GaN and Sc₂CO₂ monolayers. Our study demonstrates that tunable electronic and structural properties can be realised in the g-GaN/Sc₂CO₂ heterostructure by varying the electric field and biaxial strain. In particular, the compressive strain and negative electric field are more effective for promoting hydrogen production performance. Since it is challenging to tune the electric field and biaxial strain experimentally, our research provides strategies to boost the performance of MXene-based heterojunction photocatalysts in solar harvesting and optoelectronic devices.

Type-II g-GaN/Sc₂CO₂ van der Waals heterostructure with electronic properties has potential for nanoelectronics, optoelectronics and photovoltaic device applications.     

Tunable spin-polarized band gap in Si2/NiI2 vdW heterostructure

Using density functional theory (DFT) calculations we investigate the structural and electronic properties of a heterogeneous van der Waals (vdW) structure consisting of silicene and NiI₂ single layers. We observe an interaction between the two layers with a net charge transfer from the ferromagnetic semiconductor NiI₂ to silicene, breaking the inversion symmetry of the silicene structure. However, the charges flow in opposite directions for the two spin channels, which leads to a vdW heterostructure with a spin-polarized band gap between the π and π* states. The band gap can be tuned by controlling the vertical distance between the layers. The features shown by this vdW heterostructure are new, and we believe that silicene on a NiI₂ layer can be used to construct heterostructures which have appropriate properties to be used in nanodevices where control of the spin-dependent carrier mobility is necessary and can be incorporated into silicon based electronics.

Using density functional theory (DFT) calculations we investigate the structural and electronic properties of a heterogeneous van der Waals (vdW) structure consisting of silicene and NiI₂ single layers.     

First principles study of electronic and optical properties and photocatalytic performance of GaN–SiS van der Waals heterostructure

The vertical stacking of two-dimensional materials via van der Waals (vdW) interaction is a promising technique for tailoring the physical properties and fabricating potential devices to be applied in the emerging fields of materials science and nanotechnology. The structural, electronic and optical properties and photocatalytic performance of a GaN–SiS vdW heterostructure were explored using first principles calculations. The most stable stacking configuration found energetically stable, possesses a direct staggered band gap, which is crucial for separating photogenerated charged carriers in different constituents and is efficacious for solar cells. Further, the charge transfer occurred from the SiS to GaN layer, indicating that SiS exhibits p-type doping in the GaN–SiS heterobilayer. Interestingly, a systematic red-shift was observed in the optical absorption spectra of the understudy heterobilayer system. Moreover, the conduction band edge and valence band edge of the monolayers and corresponding heterostructure were located above and below the standard redox potentials for photocatalytic water splitting, making these systems promising for water dissociation for hydrogen fuel production. The results provide a route to design the GaN–SiS vdW heterostructure for the practical realization of next-generation light detection and energy harvesting devices.

The two dimensional GaN–SiS van der Waals heterostructure is a promising candidate for optoelectronic and photocatalytic water splitting.     

Strain engineering on the electronic states of two-dimensional GaN/graphene heterostructure

Combining two different layered structures to form a van der Waals (vdW) heterostructure has recently emerged as an intriguing way of designing electronic and optoelectronic devices. Effects of the strain on the electronic properties of GaN/graphene heterostructure are investigated by using first-principles calculation. In the GaN/graphene heterostructure, the strain can control not only the Schottky barrier, but also contact types at the interface. Moreover, when the uniaxial strain is above −1% or the biaxial strain is above 0%, the contact type transforms to ohmic contact. These results provide a detailed understanding of the interfacial properties of GaN/graphene and help to predict the performance of the GaN/graphene heterostructure on nanoelectronics and nanocomposites.

Combining two different layered structures to form a van der Waals (vdW) heterostructure has recently emerged as an intriguing way of designing electronic and optoelectronic devices.     

HfS2/MoTe2 vdW heterostructure: bandstructure and strain engineering based on first-principles calculation

In this study, a multilayered van der Waals (vdW) heterostructure, HfS₂/MoTe₂, was modeled and simulated using density functional theory (DFT). It was found that the multilayers (up to 7 layers) are typical indirect bandgap semiconductors with an indirect band gap varying from 0.35 eV to 0.51 eV. The maximum energy value of the valence band (VBM) and the minimum energy value of the conduction band (CBM) of the heterostructure were found to be dominated by the MoTe₂ layer and the HfS₂ layer, respectively, characterized as type-II band alignment, leading to potential photovoltaic applications. Optical spectra analysis also revealed that the materials have strong absorption coefficients in the visible and ultraviolet regions, which can be used in the detection of visible and ultraviolet light. Under an external strain perpendicular to the layer plane, the heterostructure exhibits a general transition from semiconductor to metal at a critical interlayer-distance of 2.54 Å. The carrier effective mass and optical properties of the heterostructures can also be modulated under external strain, indicating a good piezoelectric effect in the heterostructure.

In this study, a multilayered van der Waals (vdW) heterostructure, HfS₂/MoTe₂, was modeled and simulated using density functional theory (DFT).     

A two-dimensional MoS2/C3N broken-gap heterostructure,a first principles study

van der Waals (vdW) heterojunctions are of interest in two-dimensional electronic and optoelectronic devices. In this work, first-principles calculations were used to study the atomic and electronic properties of the MoS₂/C₃N vdW heterojunction. The results show that there is no overlap of the band gaps for the MoS₂ and C₃N monolayers in the heterojunction, indicating the MoS₂/C₃N vdW heterostructure has a type III alignment. The MoS₂/C₃N vdW heterostructure is a broken-gap heterojunction. The effects of biaxial strain and external electric field on the band structure of the vdW heterostructure were also investigated. The alignment type cannot be changed, but the band overlap can be tuned. The present work reveals that the MoS₂/C₃N heterostructures are quite favorable for applications in tunneling devices based on the broken-gap heterostructures.

van der Waals (vdW) heterojunctions are of interest in two-dimensional electronic and optoelectronic devices.     

Electronic structure of strain-tunable Janus WSSe–ZnO heterostructures from first-principles

The electronic structure of semiconducting 2D materials such as monolayer transition metal dichalcogenides (TMDs) are known to be tunable via environment and external fields, and van der Waals (vdW) heterostructures consisting of stacks of distinct types of 2D materials offer the possibility to further tune and optimize the electronic properties of 2D materials. In this work, we use density functional theory (DFT) calculations to calculate the structure and electronic properties of a vdW heterostructure of Janus monolayer WSSe with monolayer ZnO, both of which possess out of plane dipole moments. The effects of alignment, biaxial and uniaxial strain, orientation, and electric field on dipole moments and band edge energies of this heterostructure are calculated and examined. We find that the out of plane dipole moment of the ZnO monolayer is highly sensitive to strain, leading to the broad tunability of the heterostructure band edge energies over a range of experimentally-relevant strains. The use of strain-tunable 2D materials to control band offsets and alignment is a general strategy applicable to other vdW heterostructures, one that may be advantageous in the context of clean energy applications, including photocatalytic applications, and beyond.

Using strain engineering to optimize novel heterostructure materials to produce hydrogen from water.     

Highly transparent phototransistor based on quantum-dots and ZnO bilayers for optical logic gate operation in visible-light

Highly transparent optical logic circuits operated with visible light signals are fabricated using phototransistors with a heterostructure comprised of an oxide semiconductor (ZnO) with a wide bandgap and quantum dots (CdSe/ZnS QDs) with a small bandgap. ZnO serves as a highly transparent active channel, while the QDs absorb visible light and generate photoexcited charge carriers. The induced charge carriers can then be injected into the ZnO conduction band from the QD conduction band, which enables current to flow to activate the phototransistor. The photoexcited charge transfer mechanism is investigated using time-resolved photoluminescence spectroscopy, scanning Kelvin probe microscopy, and ultraviolet photoelectron spectroscopy. Measurements show that carriers in the QD conduction band can transfer to the ZnO conduction band under visible light illumination due to a change in the Fermi energy level. Moreover, the barrier for electron injection into the ZnO conduction band from the QD conduction band is low enough to allow photocurrent generation in the QDs/ZnO phototransistor. Highly transparent NOT, NOR, and NAND optical logic circuits are fabricated using the QDs/ZnO heterostructure and transparent indium tin oxide electrodes. This work provides a means of developing highly transparent optical logic circuits that can operate under illumination with low-energy photons such as those found in visible light.

The operation of highly transparent optical logic circuits composed of phototransistors with QDs/ZnO heterojunctions are demonstrated. Photoexcited charge transfer mechanism was confirmed for photoinduced carriers transfer at the QDs/ZnO interfaces.     

The interlayer coupling modulation of a g-C3N4/WTe2 heterostructure for solar cell applications

Constructing van der Waals (vdW) heterostructures has been proved to be an excellent strategy to design or modulate the physical and chemical properties of 2D materials. Here, we investigated the electronic structures and solar cell performances of the g-C₃N₄/WTe₂ heterostructure via first-principles calculations. It is highlighted that the g-C₃N₄/WTe₂ heterostructure presents a type-II band edge alignment with a band gap of 1.24 eV and a corresponding visible light absorption coefficient of ∼10⁶ cm⁻¹ scale. Interestingly, the band gap of the g-C₃N₄/WTe₂ heterostructure could increase to 1.44 eV by enlarging the vdW gap to harvest more visible light energy. It is worth noting that the decreased band alignment difference resulting from tuning the vdW gap, leads to a promotion of the power conversion efficiency up to 17.68%. This work may provide theoretical insights into g-C₃N₄/WTe₂ heterostructure-based next-generation solar cells, as well as a guide for tuning properties of vdW heterostructures.

g-C₃N₄/WTe₂ heterostructure with tunable vdW gap shows a favorable solar energy conversion performance.     

Hydrogen peroxide-assisted synthesis of oxygen-doped carbon nitride nanorods for enhanced photocatalytic hydrogen evolution

Polymer-derived carbon nitrides based photocatalysts are very promising for solar water splitting, CO₂ reduction and environmental remediation. However, these photocatalysts still suffer from low visible light utilization efficiency, rapid recombination of photogenerated charge carriers and slow transfer kinetics. Herein, we report a hydrogen peroxide-assisted hydrothermal strategy to synthesize one-dimensional oxygen-doped carbon nitrides (OCN) for photocatalytic hydrogen evolution. A possible self-assembly mechanism is discussed. Experimental results and theoretical calculations indicate that the as-synthesized one-dimensional OCN possess narrowed band gap energy and optimized band structure, which may allow more effective visible-light harvesting and facilitate photogenerated electron–hole pair separation and transfer. As a result, the photocatalytic hydrogen evolution rates improve from 10.4 μmol h⁻¹ to 74.0 μmol h⁻¹ under visible light (λ > 400 nm), which is among the best of the reported CN-based photocatalysts for visible-light-driven hydrogen evolution. This study provides a new avenue toward the development of highly efficient carbon nitrides based photocatalysts for photocatalytic applications.

One-dimensional oxygen-doped carbon nitride nanorods synthesized via a hydrogen peroxide-assisted process exhibit enhanced hydrogen evolution under visible light.     

Stacking effects in van der Waals heterostructures of blueP and Janus XYO (X = Ti,Zr, Hf: Y = S,Se) monolayers

Using first-principles calculations, the geometry, electronic structure, optical and photocatalytic performance of blueP and XYO (X = Ti, Zr, Hf; Y = S, Se) monolayers and their corresponding van der Waal heterostructures in three possible stacking patterns, are investigated. BlueP and XYO (X = Ti, Zr, Hf; Y = S, Se) monolayers are indirect bandgap semiconductors. A tensile strain of 8(10)% leads to TiSeO(ZrSeO) monolayers transitioning to a direct bandgap of 1.30(1.61) eV. The calculated binding energy and AIMD simulation show that unstrained(strained) blueP and XYO (X = Ti, Zr, Hf; Y = S, Se) monolayers and their heterostructures are thermodynamically stable. Similar to the corresponding monolayers, blueP-XYO (X = Ti, Zr, Hf: Y = S, Se) vdW heterostructures in three possible stacking patterns are indirect bandgap semiconductors with staggered band alignment, except blueP-TiSeO vdW heterostructure, which signifies straddling band alignment. Absorption spectra show that optical transitions are dominated by excitons for blueP and XYO (X = Ti, Zr, Hf; Y = S, Se) monolayers and the corresponding vdW heterostructures. Both E_VB and E_CB in TiSO, ZrSO, ZrSeO and HfSO monolayers achieve energetically favorable positions, and therefore, are suitable for water splitting at pH = 0, while TiSeO and HfSeO monolayers showed good response for reduction and fail to oxidise water. All studied vdW heterostructures also show good response to any produced O₂, while specific stacking reduces H⁺ to H₂.

Using first-principles calculations, the geometry, electronic structure, optical and photocatalytic performance of blueP and XYO (X = Ti, Zr, Hf; Y = S, Se) monolayers and their corresponding van der Waal heterostructures in three possible stacking patterns, are investigated.     

Effects of electric field and strain engineering on the electronic properties,band alignment and enhanced optical properties of ZnO/Janus ZrSSe heterostructures

The formation of van der Waals heterostructures (vdWHs) have recently emerged as promising structures to make a variety of novel nanoelectronic and optoelectronic devices. Here, in this work, we investigate the structural, electronic and optical features of ZnO/ZrSSe vdWHs for different stacking patterns of ZnO/SeZrS and ZnO/SZrSe by employing first-principles calculations. Binding energy and ab initio molecular dynamics calculations are also employed to confirm the structural and thermal stability of the ZnO/ZrSSe vdWHs for both models. We find that in both stacking models, the ZnO and ZrSSe layers are bonded via weak vdW forces, leading to easy exfoliation of the layers. More interestingly, both the ZnO/SeZrS and ZnO/SZrSe vdWHs posses type-II band alignment, making them promising candidates for the use of photovoltaic devices because the photogenerated electrons–holes are separated at the interface. The ZnO/ZrSSe vdWHs for both models possess high performance absorption in the visible and near-infrared regions, revealing their use for acquiring efficient photocatalysts. Moreover, the band gap values and band alignments of the ZnO/ZrSSe for both models can be adjusted by an electric field as well as vertical strains. There is a transformation from semiconductor to metal under a negative electric field and tensile vertical strain. These findings demonstrate that ZnO/ZrSSe vdWHs are a promising option for optoelectronic and nanoelectronic applications.

Here, in this work, we investigate the structural, electronic and optical features of ZnO/ZrSSe vdWHs for different stacking patterns of ZnO/SeZrS and ZnO/SZrSe by employing first-principles calculations.     

Band offset engineering at C2N/MSe2 (M = Mo,W) interfaces

Stacking layered two-dimensional materials in a type-II band alignment block has provided a high-performance method in photocatalytic water-splitting technology. The key parameters in such heterostructure configurations are the valence and conduction band offsets at the interface, which determine the device performance. Here, based on density functional theory calculations, the bandgap and band offsets at C₂N/MSe₂ (M = Mo, W) interfaces have been engineered. The main findings demonstrate that the C₂N monolayer interacts with both MoSe₂ and WSe₂ monolayers through weak van der Waals interactions. These heterostructures possess a narrower indirect bandgap and a typical type-II heterostructure feature, being suitable for promoting the separation of photogenerated electron–hole pairs. The calculated Gibbs free energy of hydrogen adsorption demonstrates a reduction in the overpotential, towards the hydrogen evolution reaction, upon forming heterostructures. To further tune the bandgap values and band offsets of heterostructures, the external perturbations are included through a vertical strain and finite electric field. It is found that both the vertical strain and electric field strongly modulate the bandgap values and the magnitude of the band offsets, while the typical type-II band alignment remains preserved. It is noticeable that the band offset magnitudes of the C₂N/MoSe₂ and C₂N/WSe₂ heterostructures are more sensitive to an external electric field than to a vertical interlayer strain.

Stacking layered two-dimensional materials in a type-II band alignment block has provided a high-performance method in photocatalytic water-splitting technology.     

2D–2D ZnO/N doped g-C3N4 composite photocatalyst for antibiotics degradation under visible light

ZnO and g-C₃N₄ provide excellent photocatalytic properties for degradation of antibiotics in pharmaceutical wastewater. In this work, 2D–2D ZnO/N doped g-C₃N₄ (NCN) composite photocatalysts were prepared for degradation of tetracycline (TC), ciprofloxacin (CIP) and ofloxacin (OFLX). The addition of ZnO resulted in higher separation efficiency and lower recombination rate of photogenerated charge under visible light. The composite photocatalyst showed better degradation performance compared to ZnO or NCN alone. The TC degradation reached 81.3% in 15 minutes by applying the prepared 20% ZnO/NCN composite photocatalyst, showing great competitiveness among literature reported g-C₃N₄ based photocatalysts. After 30 minutes, the degradation rate of TC, CIP and OFLX reached 82.4%, 64.4% and 78.2%, respectively. The TC degradation constant of the composite photocatalyst was 2.7 times and 6.4 times higher than NCN and CN, respectively. Radical trapping experiments indicated that ·O₂⁻ was the dominant active substance. The transference of excited electrons from the conduction band (CB) of NCN to ZnO enhanced the separation of photogenerated electron–hole pairs and simultaneously suppressed their recombination. This study provides a possibility for the design of high-performance photocatalysts for antibiotics degradation in wastewater.

2D–2D ZnO/N doped g-C₃N₄ (NCN) composite photocatalysts were prepared for degradation of antibiotics with high efficiency.     

Facile strategy for the fabrication of noble metal/ZnS composites with enhanced photocatalytic activities

The introduction of noble metal nanoparticles to photocatalysts can effectively improve the separation efficiency of the photogenerated electron–holes. Therefore, noble metal/ZnS composites were synthesized using a low-temperature solid-phase chemical method with sodium borohydride as the reducing agent. The characterization results showed that the noble metal/ZnS composites have been successfully obtained and that the noble metals were distributed on the surface of ZnS. The catalytic results suggested that the composites exhibited improved activity after introduction of noble metals, which can be attributed to the rapid migration of carriers and the enhancement of the light absorption, mainly owing to the tight combination between the ZnS and noble metals and the plasmon resonance effect of the noble metals. The catalytic mechanism was explored by using photoluminescence spectroscopy, photocurrent spectra, valence band X-ray photoelectron spectroscopy (XPS-VB) spectra and capture agent experiments, and a possible mechanism was proposed. This work provides a new strategy for the high-volume synthesis of noble metal-based composite photocatalysts, which could be helpful for sustainable development.

The introduction of noble metal nanoparticles to photocatalysts can effectively improve the separation efficiency of the photogenerated electron–holes.     

Van der Waals heterostructures of SiC and Janus MSSe (M = Mo,W) monolayers: a first principles study

Favorable stacking patterns of two models with alternative orders of chalcogen atoms in SiC-MSSe (M = Mo, W) vdW heterostructures are investigated using density functional theory calculations. Both model-I and model-II of the SiC-MSSe (M = Mo, W) vdW heterostructures show type-II band alignment, while the spin orbit coupling effect causes considerable Rashba spin splitting. Furthermore, the plane-average electrostatic potential is also calculated to investigate the potential drops across the heterostructure and work function. The imaginary part of the dielectric function reveals that the first optical transition is dominated by excitons with high absorption in the visible region for both heterostructures. Appropriate band alignments with standard water redox potentials enable the capability of these heterostructures to dissociate water into H⁺/H₂ and O₂/H₂O.

Using DFT calculations, we have investigated the electronic structure, Rashba effect, optical and photocatalytic performance of SiC-MSSe (M = Mo, W) van der Waals heterostructures with different stacking patterns of chalcogen atoms.     

Effect of interfacial defects on the electronic properties of graphene/g-GaN heterostructures

To gain deep insights into their interactions, the effects of interfacial defects on the structural and electronic properties of graphene/g-GaN heterostructures were investigated by using first-principles calculations. The graphene/g-GaN-V_Ga heterostructure maintains a p-type Schottky contact in the spin-up channel and the Schottky barrier height (SBH) is decreased to 0.332 eV, but there is not a metal/semiconductor contact in the spin-down channel. However, the n-type SBH is negative for the graphene/g-GaN-V_N heterostructure, indicating an ohmic contact. Furthermore, the SBH in the graphene/g-GaN heterostructure can be effectively modulated by the interlayer distance. The research could provide a strategy for the development and fabrication of efficient novel nanoelectronic devices.

To gain deep insights into their interactions, the effects of interfacial defects on the structural and electronic properties of graphene/g-GaN heterostructures were investigated by using first-principles calculations.     

Adjusting the electronic properties and contact types of graphene/F-diamane-like C4F2 van der Waals heterostructure: a first principles study

Motivated by the successful exfoliation of two-dimensional F-diamane-like C₄F₂ monolayer and the superior properties of graphene-based vdW heterostructures, in this work, we perform a first principles study to investigate the atomic structure, electronic properties and contact types of the graphene/F-diamane-like C₄F₂ heterostructure. The graphene/C₄F₂ vdW heterostructure is structurally stable at room temperature. In the ground state, the graphene/C₄F₂ heterostructure forms n-type Schottky contact with a Schottky barrier height of 0.46/1.03 eV given by PBE/HSE06. The formation of the graphene/C₄F₂ heterostructure tends to decrease in the band gap of the semiconducting C₄F₂ layer, suggesting that such a heterostructure may have strong optical absorption. Furthermore, the electronic properties and contact types of the graphene/C₄F₂ heterostructure can be adjusted by applying an external electric field, which leads to the change in the Schottky barrier height and the transformation from Schottky to ohmic contact. Our findings reveal the potential of the graphene/C₄F₂ heterostructure as a tunable hybrid material with strong potential in electronic applications.

We perform a first principles study to investigate the atomic structure, electronic properties and contact types of the graphene/F-diamane-like C₄F₂ heterostructure.