Suitable Band Edge Research Articles

Predictions of two-dimensional biphenylene GeS and its seven counterparts and possible applications

Very recently, a two-dimensional (2D) biphenylene carbon network, named as bi-C here, has received many attentions. In this work, we identified a 2D biphenylene GeS, named as bi-GeS, and its seven counterparts. For bi-GeS, examination of the stability shows that it meets the requirements of dynamical, thermal and mechanical stabilities. Analyses of the electronic properties suggest that bi-GeS monolayer, bilayer and trilayer retain semiconducting properties with suitable band edge alignments of water splitting. In particular, distinct charge separations are found in bi-GeS bilayer and trilayer. Besides, our studies bore out that its seven counterparts, including bi-P, bi-As, bi-GeSe, bi-SnS, bi-GaS, bi-GaSe and bi-InSe, are also dynamically stable. Further studies revealed that they also have opportune redox levels of water splitting. Our results tremendously enriched 2D biphenylene family and provided many potential maquettes for the photocatalytic application.

Electronic, Optical, piezoelectric properties and photocatalytic water splitting performance of Two-dimensional group IV-V compounds

Using first-principles calculations, we predicted the physical properties and property-guided potential applications of group IV-V compound MX2 (M = Si, Ge, Sn; X = N, P, As) and its Janus structure MXY (X ≠ Y), which are isostructural to the synthesized compound SiP2. We demonstrated that 8 out of 18 monolayers are stable in thermodynamics, dynamics, and mechanics. Electronic calculations showed that these monolayers are semiconducting with optimal bandgaps ranging from 0.99 to 2.33 eV. The calculated piezoelectric coefficients d11 for the MX2 and MXY monolayers are in the range from 8.0 to 26.9 pm/V. Moreover, our results showed that these 2D materials have suitable band edge positions, excellent solar absorption, moderate exciton binding energies, and fair light conversion rates, rendering them potential application in photocatalytic water splitting. Our results may be instructive for the design, synthesis, and applications of group IV-V compounds for the future electronic, optoelectronic devices, and hydrogen producing materials.

Observation of inherited plasmonic properties of TiN in titanium oxynitride (TiOxNy) for solar-drive photocatalytic applications

This study demonstrates the synthesis of titanium oxynitride (TiOxNy) via a controlled step-annealing of commercial titanium nitride (TiN) powders under normal ambience. The structure of the formed TiOxNy system is confirmed via XRD, Rietveld refinements, XPS, Raman, and HRTEM analysis. A distinct plasmonic band corresponding to TiN is observed in the absorption spectrum of TiOxNy, indicating that the surface plasmonic resonance (SPR) property of TiN is being inherited in the resulting TiOxNy system. The prerequisites such as reduced band gap energy, suitable band edge positions, reduced recombination, and enhanced carrier-lifetime manifested by the TiOxNy system are investigated using Mott-Schottky, XPS, time-resolved and steady-state PL spectroscopy techniques. The obtained TiOxNy photocatalyst is found to degrade around 98% of 10 ppm rhodamine B dye in 120 min and produce H2 at a rate of ∼1546 μmolg−1h−1 under solar light irradiation along with consistent recycle abilities. The results of cyclic voltammetry, linear sweep voltammetry, electrochemical impedance and photocurrent studies suggest that this evolved TiOxNy system could be functioning via plasmonic Ohmic interface rather than the typical plasmonic Schottky interface due to their amalgamated band structures in the oxynitride phase.

Promising M2CO2/MoX2 (M = Hf, Zr; X = S, Se, Te) Heterostructures for Multifunctional Solar Energy Applications.

Two-dimensional van der Waals (vdW) heterostructures are potential candidates for clean energy conversion materials to address the global energy crisis and environmental issues. In this work, we have comprehensively studied the geometrical, electronic, and optical properties of M2CO2/MoX2 (M = Hf, Zr; X = S, Se, Te) vdW heterostructures, as well as their applications in the fields of photocatalytic and photovoltaic using density functional theory calculations. The lattice dynamic and thermal stabilities of designed M2CO2/MoX2 heterostructures are confirmed. Interestingly, all the M2CO2/MoX2 heterostructures exhibit intrinsic type-II band structure features, which effectively inhibit the electron-hole pair recombination and enhance the photocatalytic performance. Furthermore, the internal built-in electric field and high anisotropic carrier mobility can separate the photo-generated carriers efficiently. It is noted that M2CO2/MoX2 heterostructures exhibit suitable band gaps in comparison to the M2CO2 and MoX2 monolayers, which enhance the optical-harvesting abilities in the visible and ultraviolet light zones. Zr2CO2/MoSe2 and Hf2CO2/MoSe2 heterostructures possess suitable band edge positions to provide the competent driving force for water splitting as photocatalysts. In addition, Hf2CO2/MoS2 and Zr2CO2/MoS2 heterostructures deliver a power conversion efficiency of 19.75% and 17.13% for solar cell applications, respectively. These results pave the way for exploring efficient MXenes/TMDCs vdW heterostructures as photocatalytic and photovoltaic materials.

Chemical functionalization induced photocatalytic performance for water splitting of silicene: A first-principles investigation

To expand the application of silicene in the field of optoelectronics, here, the structural and mechanical stability, electronic, optical and photocatalytic properties of silicene Janus-functionalized by hydrogen and halogen atoms are investigated via density functional theory (DFT) calculations. The stability of Janus-functionalized silicene monolayers is confirmed by ab initio molecular dynamics (AIMD) simulation and the cohesive energy. Meanwhile, the linear elastic constants also confirm the mechanical stability of Janus-functionalized silicene monolayers. After chemical functionalization, the resultant semiconductors exhibit a direct band gap in the range of 1.87–2.62 eV, as calculated by the HSE06 method. The work function for Janus-functionalized silicene monolayers show a decreasing trend as the atomic number of the halogen is increased. Besides, the results show that the optical absorption of silicene can be effectively improved by the selective functionalization of different halogen atoms on half-hydrogenated silicene. Particularly, the enhanced optical absorption coefficient of visible light in the range from 2.8 × 105 to 4.3 × 105 cm−1 can be obtained. Furthermore, the suitable band edge positions of HSiF, HSiCl and HSiBr fully meet the requirements of redox potential, which suggests these cases could be efficient water splitting materials.

Exploration of Photocatalytic Overall Water Splitting Mechanisms in the Z-Scheme SnS2/β-As Heterostructure

The Z-scheme heterostructure photocatalysts have irreplaceable advantages over other heterostructures due to their ability to separate the spatial carriers and retain strong redox ability. In this study, we explored the SnS2/β-As (β-arsenene) van der Waals heterostructure with Z-scheme properties and suitable band edge positions as a potential photocatalyst for overall water splitting. Under appropriate conditions, the hydrogen evolution reaction (HER) barrier is much closer to 0. Based on the oxidation product criteria, the SnS2/β-As heterostructure photocatalyst may generate multiple end products, including •OH, H2O2, and O2. Moreover, we screen the optimal and most possible reaction pathway OER-III under irradiation among three underlying oxygen evolution reaction (OER) mechanisms, in which the intermediate species HOOH* acts as a bridge for subsequent reactions. The solar-to-hydrogen conversion efficiency of the heterostructure can reach 17.18%. This work provides new insights into designing superior photocatalysts for overall water splitting and recognizing the OER mechanism.

High-performance photothermal catalytic CO2 reduction to CH4 and CO by ABO3 (A = La, Ce; B = Ni, Co, Fe) perovskite nanomaterials

The synthesis of renewable fuel by CO2 reduction is a promising research direction. The CO2 reduction reaction may be promoted using photothermal catalysis to achieve efficient CO2 conversion under mild conditions. In this context, designing efficient catalysts is urgent. In this work, ABO3 (A = La, Ce; B = Ni, Co, Fe) perovskite catalysts were prepared by coprecipitation and calcination. Experimental results show that the A-site ions and B-site ions in ABO3 perovskite nanomaterials have a great influence on their structure and photothermal catalytic performance. Among them, the LaNiO3 catalyst shows excellent photothermal catalytic performance in the conversion of CO2 to CO and CH4, which can generate 0.16 mmol g−1 h−1 CO and 1.38 mmol g−1 h−1 CH4 at low CO2 and H2 concentrations. For the LaNiO3 sample, its enhancement of catalytic performance mainly benefits from the largest number of active sites, the fastest carrier transport rate, and a relatively suitable band edge position compared with other catalysts. This study proposes a new method for improving the activity and selectivity of photothermal CO2 reduction and offers a new direction for the recycling of waste gas.

CoP-loaded BiVO4 for highly active and robust photocathodic protection of 304 stainless steel

Despite the narrow band gap and the suitable band edge position, the BiVO4 photoanode exhibits low metal anticorrosion performance due to inefficient charge separation and transfer. In this work, we introduce a CoP electrocatalyst with metal character on the BiVO4 surface by cyclic voltammetry to address this challenge, which greatly enhances the electron injection efficiency into the protected metal. The modified BiVO4 photoanode exhibits high solar water oxidation activity, resulting in a 123 mV cathodic shift on the self-corrosion potential of 304 stainless steel (304SS), enabling excellent metal protection. Additionally, the coupled composite photoanode shows high photo stability under light illumination, with only 8% decay on the open circuit potential after 51 h of photo-illumination. Our mechanism study shows that the CoP overlayer can act as the hole collector and electrocatalyst for water oxidation, and thus the BiVO4 valence band holes are effectively transferred to the CoP and subsequently to water. Such an improvement inhibits the charge recombination increasing the electron lifetime, and thus realizing the effective protection of 304SS. The present work offers a rather simple process that allows the effective deposition of CoP electrocatalyst on BiVO4 surfaces, which effectively protects metals from corrosion.

High hydrogen production in two-dimensional GaTe/ZnI2 type-II heterostructure for water splitting

In this work, first-principles calculation was used to systematically examine the structural, electronic, and optical properties of the GaTe/ZnI2 heterostructure under the biaxial strain effect. The frequency-dependent phonon dispersion relations and molecular dynamics simulations demonstrated the kinetic and thermodynamic stability of this heterostructure. The results showed that the GaTe/ZnI2 heterostructure possesses an indirect energy band of about 1.768 eV/1.065 eV (HSE06/PBE) and has a type-Ⅱ band structure. In addition, results revealed that the GaTe/ZnI2 heterostructure has suitable band edge positions for redox reactions and could be a great photocatalyst for the splitting of water. Moreover, the optical properties were studied in the context of perpendicular field polarizations. Our calculations showed that this heterostructure has a high absorption coefficient reaching 4.5 × 104 cm−1 at 3.2 eV in visible light with the maximum value in the UV region. Overall, the electronic and optical properties of the heterostructure improved significantly. Our findings indicated that the GaTe/ZnI2 heterostructure can be used not only in photocatalysts but also in the photodetectors, gas sensors, and photovoltaic devices.

“Edge/Basal Plane Half-Reaction Separation” Mechanism of Two-Dimensional Materials for Photocatalytic Water Splitting

Two-dimensional (2D) materials are long considered as potential candidates for photocatalytic water splitting, but their applications are limited by high electron–hole recombination probability, low solar-to-hydrogen (STH) efficiencies, or “catalyst poisoning” issues. Herein, we propose an “edge/basal plane half-reaction separation” mechanism of 2D photocatalysts for water splitting with superior photocatalytic efficiency. As a proof-of-concept, we design a group of stable and potentially exfoliable 2D rhodium chalcogenide halide (RhXY, X = S, Se, Te; Y = Cl, Br, I) photocatalysts with band gap values from 1.93 to 2.71 eV and suitable band edges. The half-reactions for photocatalytic water splitting, i.e., hydrogen/oxygen evolution reaction (HER/OER), prefer to happen on the edge and basal planes of RhXY, respectively, and RhSCl, RhSeCl, and RhSeBr can also trigger HER and OER simultaneously without sacrificial reagents or cocatalysts. This work paves the way for the rational design of 2D photocatalysts with spatially separated half-reactions.

Tuning Catalytic Performance of C2N/GaN Heterostructure for Hydrogen Evolution Reaction by Doping

AbstractIn this work, a systematic theoretical study of the hydrogen evolution reaction (HER) catalytic activity of C2N/GaN heterostructure is carried out based on first principles. An indirect bandgap of 1.99 eV and type‐II band alignment are formed in the C2N/GaN heterostructure, which can facilitate the spatially efficient separation of photogenerated carrier pairs, and the band edge position matches the reduction potential of water. The catalytic performance of the HER reaction at the C and N sites is compared and that the N site is better in performance is found, but still requires a potential barrier of 0.60 eV. In order to improve the catalytic performance of the C2N/GaN heterostructure, an N atom is replaced by a P atom to obtain P‐C2N/GaN. The band alignment of the P‐C2N/GaN heterostructure is still type‐II, and the band edges satisfy the reduction potential of water. Fortunately, the P or N sites play a crucial role in the HER process with a relatively low overpotential of 0.38 eV, which suggests that P‐C2N/GaN can improve the catalytic performance of the heterojunction. Overall, the P‐C2N/GaN heterostructure has suitable band gap values and band edges, and efficient charge separation in the heterostructure makes it a promising HER catalyst.

Optimizing Surface Composition and Structure of FeWO4 Photoanodes for Enhanced Water Photooxidation

AbstractPhotoelectrochemical water splitting is a promising approach to produce green hydrogen using solar energy. A primary bottleneck remains the lack of efficient photoanodes to catalyze the sluggish water photooxidation reaction. Engineering photoabsorbers with a narrow bandgap and suitable band edge can boost the photoelectrochemical performance. Herein, nanostructured iron tungstate (FeWO4) photoanodes are engineered directly on a fluorine doped tin oxide glass substrate via a scalable and ultra‐fast flame synthesis route in 13 seconds. Physiochemical, optoelectronic, and electrochemical properties of these photoanodes are systematically investigated. The key roles of charge transport, transfer, and dissolution of W and Fe ions from the FeWO4 matrix within long‐term performance are revealed. Optimal FeWO4 photoanode with a bandgap of 1.82 eV and a FeOOH/NiOOH co‐catalyst coating shows an improved water photooxidation performance, reaching a photocurrent density of 0.23 mA cm−2 at 1.4 V versus reversible hydrogen electrode in 1 m potassium hydroxide. It further demonstrates relatively good photostability, maintaining ≈96% of photocurrent density after 1‐hour continuous photooxidation, albeit some trace of Fe, W and Ni elements dissolution. Insights on the photooxidation performance of nanostructured FeWO4 provide promising directions for the engineering of small band‐gap catalysts for a variety of photoelectrochemical applications.

Metal halide HgI2 monolayer with auxetic property and photocatalysis application

Recently, two-dimensional (2D) metal halides have shown extraordinary performances as photocatalysts, triggering our enormous interest to explore new 2D metal halides for photocatalysis water splitting. Here, based on an unbiased first-principles swarm intelligence structure search, we identified a thermally and dynamically stable HgI2 monolayer. Interestingly, its atomic configuration forms an unusual in-plane negative Poisson's ratio, resulting in an auxetic property. More importantly, the HgI2 monolayer exhibits excellent optoelectronic properties, including suitable direct bandgap (∼2.45 eV), good carrier mobility (×102 cm2 V−1 s−1), excellent light absorption coefficient (×105 cm−1), and suitable band edges for photocatalytic water splitting. These excellent characteristics make the HgI2 monolayer fulfill the basic criteria of efficient photocatalysts for water splitting, supporting it as a promising candidate for photocatalytic materials. Our findings bloom the 2D metal halides family and offer a new candidate material for photocatalysis water splitting.

Hydrogen generation ability of B-site substituted two-dimensional Can-1Tin-3Nb3O3n+1− perovskite nanosheets in photoelectrochemical cell

Many semiconductor materials have been researched for hydrogen evolution application, in which 2D nanosheet materials are given a bunch of investigation due to their suitable energy band edges and proper band gap. The studying of a novel B-site substituted 2D perovskite nanosheets, Can-1Tin-3Nb3O3n+1− (CTNO−), with a layer number n = 4, 5, and 6 shows that these n-type semiconductors have unique properties with large band gaps (3.71 – 3.78 eV). These Dion-Jacobson family members, titaniobate nanosheets, are fabricated by substituting partially transition metal Ti elements into the Nb element positions (B sites) of the niobate (NbO6) perovskite structure. A well crystalline structure and the ability in hydrogen generation are exhibited. The energy band diagrams of CTNO− (n = 4, 5, and 6) nanosheets are determined and established. The photoelectrochemical devices made of B-site substituted CTNO−nanosheets are carried out for investigating of the ability in hydrogen generation reaction. The CTNO− (n = 5) nanosheets performs the water splitting capability with the highest hydrogen generation efficiency. The hydrogen generation efficiency is improved by a p-n composite combining CTNO− (n = 4, 5, and 6) nanosheets with a conductive polymer of PEDOT:PSS. The highest efficiency of hydrogen generation is belonging to CTNO− (n = 4)/PEDOT:PSS with a hydrogen formation rate of 5.576 × 102 µmol h−1 g−1. Concerning all these performances, these Dion Jacobson phase CTNO− (n = 4, 5, and 6) nanosheets are considered for ultrathin scale photoelectrochemical cell or phototransistor applications.

Two-dimensional Cs3Sb2I9/C2N van der Waals type-II heterostructure: a promising photocatalyst for high efficiency water splitting.

The development of high-efficiency photocatalysts for photocatalytic hydrolysis using solar energy and water resources is of great significance for alleviating the current energy shortage. Finding rational photocatalysts remains a major challenge and great efforts have already been made. Here we propose a novel two-dimensional perovskite-based vdW heterostructure (Cs3Sb2I9/C2N) and systematically investigate its stability, electronic and optical properties and the effects of applied biaxial strain based on the first-principles approach to investigate its ability as a photocatalyst for water splitting. In order to ensure the significance of the calculation results in guiding experiments, a hybrid functional was used for all the calculations on the electronic structure. The results show that the Cs3Sb2I9/C2N heterostructure has satisfactory dynamic and thermal stability, and exhibits the characteristics of type-II band alignment in the equilibrium configuration. Charge density difference, Bader charge analysis and work function further prove that the photogenerated electrons flow from Cs3Sb2I9 to the C2N monolayer by the influence of the interface dipole, which promotes the separation and transfer of photogenerated charge carriers and inhibits the recombination of the photogenerated charge carriers. Furthermore, the Cs3Sb2I9/C2N heterostructure has a suitable redox potential for photocatalytic water splitting and exhibits enhanced light absorption in the visible light region. In addition, the electronic and optical properties of the Cs3Sb2I9/C2N heterostructure can be tuned by strain, and the Cs3Sb2I9/C2N heterostructure always possesses photocatalytic ability after applying -2% to 6% biaxial strain. These results suggest that the Cs3Sb2I9/C2N heterostructure will be a promising candidate for water splitting photocatalysts.

A theoretical study of novel orthorhombic group-IVB nitride halide monolayers for photocatalytic overall water splitting.

Hydrogen energy is very important as a new clean energy source to combat the growing environmental problems. In this regard, novel photocatalyst materials for water splitting have a wide range of applications. Using first principles calculations, we theoretically studied three orthorhombic group-IVB nitride halide monolayers, Hf2N2Br2, Janus HfZrN2Br2 and Janus Hf2N2ClBr. The energy, dynamic and thermal stabilities are demonstrated for all three monolayers. Using the HSE hybrid functional, the calculations reveal that they are direct band gap semiconductors with suitable band edge positions, good optical absorptions, and anisotropic carrier mobilities, which makes them promising for water splitting applications. Importantly, the photogenerated carriers provide enough driving force to trigger the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER) within wide pH ranges, and then overall water splitting can be achieved spontaneously. We conclude that orthorhombic group-IVB nitride halide monolayers have potential applications in photocatalytic nanodevices.

Two Janus Ga2STe monolayers and their electronic, optical, and photocatalytic properties.

Recently, two-dimensional Janus materials have attracted increasing interest due to their unique structure and novel properties. Based on density-functional and many-body perturbation theories (i.e. DFT + G0W0 + BSE methods), the electronic, optical, and photocatalytic properties of Janus Ga2STe monolayers with two configurations are explored systematically. It is found that the two Janus Ga2STe monolayers exhibit high dynamical and thermal stabilities and have desirable direct gaps of about 2 eV at the G0W0 level. Their optical absorption spectra are dominated by the enhanced excitonic effects, in which bright bound excitons possess moderate binding energies of about 0.6 eV. Most interestingly, Janus Ga2STe monolayers show high light absorption coefficients (larger than 106 cm-1) in the visible light region, effective spatial separation of photoexcited carriers, and suitable band edge positions, which make them potential candidates for photoelectronic and photocatalytic devices. These observed findings enrich the deep understanding of the properties of Janus Ga2STe monolayers.

Switch effect on controlled water splitting by biaxial strain regulating the promising two-dimensional Janus X2PAs (X = Si, Ge and Sn) photocatalyst.

Two-dimensional photocatalytic materials with unique properties have been well-reported in recent decades. However, strategies for controlling the photocatalytic process are still ongoing. Herein, Janus X2PAs (X = Si, Ge and Sn) monolayers have been explored by first-principles calculations to meet this challenge. All strain-free X2PAs monolayers exhibit excellent photocatalytic properties with high carrier mobility (2.39 × 102-1.34 × 104 cm2 V-1 s-1), suitable band edge positions straddling the standard redox potential of water and large visible light absorption coefficients (up to 105 cm-1). Most importantly, a reaction switch effect is proposed for the first time towards controlling the microscopic photocatalytic process of water splitting on X2PAs monolayers through macroscopic mechanical strain. This effect renders the Janus X2PAs photocatalytic switches among the states of only oxygen evolution reaction, only hydrogen evolution reaction and the full redox reaction for controlled water splitting. This work not only provides a new avenue for designing highly tunable photocatalysts but also offers new physical insights into controlling the photocatalytic water-splitting reaction.

Boosting photo-assisted efficient electrochemical CO2 reduction reaction on transition metal single-atom catalysts supported on the C6N6 nanosheet.

CO2 reduction to value-added chemicals turns out to be a promising and efficient approach to resolve the increasing energy crisis and global warming. However, the catalytic efficiency of CO2 reduction reaction (CO2RR) to form C1 products (CO, HCOOH, CH3OH, CH4) needs to be quite efficient. Herein with the help of density functional theory, CO2RR towards C1 products was investigated on a transition metal (TM = Fe, Co, Ni) embedded C6N6 framework. The stable geometry of the catalysts, CO2 adsorption configurations, and CO2RR mechanisms were systematically studied for all the systems considered. The possible different adsorption configurations and adsorption energy calculations indicated that CO2 could be chemically adsorbed on the Co@C6N6 system. On the other hand, physical adsorption of CO2 is more preferable on Fe@C6N6 and Ni@C6N6 systems. As a competitive reaction, hydrogen evolution reaction (HER) was investigated and the systems were found to show more selectivity for CO2RR than for HER. OCHO formation turned out to be more favorable than COOH formation as initial protonation intermediates for CO2RR on the TM@C6N6 systems. The present work demonstrates that the Co@C6N6 catalyst can favor the electrocatalytic CO2RR among all systems. In addition, the photocatalytic activity of the systems was also investigated. The systems are found to be active for photoreduction of CO2 to CH3OH and CH4 in the presence of reducing agents such as H2 and H2O as they possess appropriate absorption spectrum in the visible region as well as suitable band edge positions. These findings open a way for designing single atom catalysts for important catalytic reactions.

Type-I/Type-II Transition of MoSe2/g-GaN van der Waals heterostructures mediated by biaxial strain and electric field for overall water splitting

Nowadays, the fabrication of van der Waals heterostructures (vdWHs) from a variety of novel and existing two-dimensional materials has been regarded as an effective approach since it unravels excellent photocatalytic properties. Especially, transforming type-I to type-II vdWHs has gained significant attention due to efficient charge separation in photocatalytic, and photovoltaic devices. Here, we suggest two-dimensional MoSe2/GaN vdW heterostructures along with their mechanical, electronic, photocatalytic, and optical properties using hybrid density functional. The stability of vertically stacked MoSe2/GaN vdWHs is endorsed via binding energy, elastic constants, phonon dispersion, and ab-initio molecular dynamics simulation (AIMD). The HSE band structure and band alignment exhibit that MoSe2/GaN vdWH has a direct bandgap and suitable band edges for the hydrogen evolution reaction (HER) (ΔEc ≥ 0.36 eV) and oxygen evolution reaction (OER) (ΔEv ≥ 0.33 eV). The empirical and DFT schemes reveal that the MoSe2/GaN vdWHs have an intrinsic type-I band alignment with a direct bandgap and have adequately high kinetic over potentials to easily start the redox reaction. Furthermore, it’s also anticipated that type-I MoSe2/GaN vdWHs could be transformed to type-II vdWHs under mild strains and external electric fields, which would be favorable for effective charge separation and transportation. Notably, MoSe2/GaN vdWH shows a significantly high optical absorption of nearly 105 cm−1 in the visible and ultraviolet regions which could be more easily tuned with applied strain. Current work demonstrates that the design and modulation of MoSe2/GaN vdW heterostructures under strain and an electric field could open new directions for identifying promising photocatalysts in a wide solar spectrum.