Energy Band Alignment Research Articles

Tailoring Perovskite Surface Potential and Chelation Advances Efficient Solar Cells.

Modifying perovskite surface using various organic ammonium halide cations has proven to be an effective approach for enhancing the overall performance of perovskite solar cells. Nevertheless, the impact of the structural symmetry of these ammonium halide cations on perovskite interface termination has remained uncertain. Here, this work investigates the influence of symmetry on the performance of the devices, using molecules based on symmetrical bis(2-chloroethyl)ammonium cation (B(CE)A+) and asymmetrical 2-chloroethylammonium cation (CEA+) as interface layers between the perovskite and hole transport layer. These results reveal that the symmetrical B(CE)A+ cations lead to a more homogeneous surface potential and more comprehensive chelation with uncoordinated Pb2+ compared to the asymmetrical cations, resulting in a more favorable energy band alignment and strengthened defect healing. This strategy, leveraging the spatial geometrical symmetry of the interface cations, promotes hole carrier extraction between functional layers and reduces nonradiative recombination on the perovskite surface. Consequently, perovskite solar cells processed with the symmetrical B(CE)A+ cations achieve a power conversion efficiency (PCE) of 25.60% and retain ≈91% of their initial PCE after 500 h of maximum power point operation. This work highlights the significant benefits of utilizing structurally symmetrical cations in promoting the performance and stability of perovskite solar cells.

ZnxFe3-xO4–ZnO heterojunction interfaced with poly(L-DOPA) electron transfer mediator layer for enhanced visible light photocatalytic activity

Z-scheme heterojunctions comprising ZnxFe3-xO4@poly(L-DOPA)@ZnO (ZF@PD@ZnO) were synthesized using solvothermal and precipitation techniques. The study aimed to investigate the impact of the poly(L-DOPA) electron transfer mediator on the photocatalytic performance of ZnxFe3-xO4@ZnO (ZF@ZnO) nanocomposites under visible light irradiation. X-ray diffraction (XRD) and HRTEM analysis confirmed the formation of heterostructures, identifying the crystalline phases of both ZnO and zinc ferrite. BFTEM images revealed a polyhedral shape for all samples, with a tendency toward mild agglomeration. The partial inversion of the zinc ferrite cubic spinel structure was evidenced by FT-IR, XPS, and VSM analyses. Zinc ferrite was found to be ferromagnetic, with cation distributions between tetrahedral (A) and octahedral (B) positions as [Zn0.62+Fe0.43+]A[Fe0.42+Fe1.63+]BO4. The samples exhibited notable photocatalytic activity against Rhodamine B, serving as a model contaminant. Furthermore, the stability and reusability of the samples were examined. Additionally, the study elucidated the photocatalytic mechanism produced by the ternary Z-scheme ZF@PD@ZnO, involving spin-polarized charge carriers. Energy band alignment was evaluated by combining ultraviolet photoelectron spectroscopy (UPS) with UV-Vis spectroscopy. The interplay between band alignment and reactive oxygen species (ROS) generation was discussed in correlation with EPR results. Enhanced ROS generation under visible light illumination, observed in the ZF@PD@ZnO nanocomposite, is mainly due to the addition of the conductive poly(L-DOPA) layer, acting as an electron transfer mediator in the Z-scheme heterojunction, ensuring enhanced charge separation.

Photocatalytic enhancement of n-p-n ternary heterostructure of BiVO4/rGO/BiOBr for RhB degradation under visible light irradiation

Herein, the ternary phase of n-type BiVO4/p-rGO/n- BiOBr (3%rGO/1V2Br) was synthesized by one-pot hydrothermal method and firstly evaluated for its potential application in photocatalysis. The 3 %rGO/1V2Br shows the highest photocatalytic efficiency of 100 % compared to that of the binary BiVO4/BiOBr (1V2Br), single BiVO4, and BiOBr phases of 87 %, 25 %, and 55 % respectively. Scanning electron microscope and X-ray diffraction results suggest successful preparation of the ternary BiVO4/rGO/BiOBr phase and close contacts among the three components. Chemical interactions at heterointerface, supported by new V-C bond formation and binding energy shift from X-ray photoelectron spectroscopy study, could facilitate charge transfer and promote charge separation as evidenced by photoluminescence and photoelectrochemical studies. Photocatalytic mechanism and energy band alignment are proposed based on Mott-Schottky, UV–vis diffuse reflectance, and scavenger trapping experiments.

Band alignment of γ-phase CuI/high-k Al2O3 heterointerface by X-ray photoelectron spectroscopy

Copper Iodide (CuI) has attracted considerable attention as a p-channel building block for advanced optoelectronic applications. Here, we determine the energy band alignment at the γ-phase CuI/high-k Al2O3 heterointerface by high-resolution X-ray photoelectron spectroscopy. The optical characteristics of the γ-phase CuI are studied by UV–Vis spectrophotometry and Raman spectroscopy, and the surface topography is evaluated by atomic force microscopic and scanning electron microscopic analysis. The energy band alignments with the valence band offset (VBO) and the conduction band offset (CBO) at the γ-phase CuI/high-k Al2O3 heterojunction are experimentally determined, which are also confirmed by using Anderson's rule measured by ultraviolet photoelectron spectroscopy. The interfacial charge transport dynamics across the heterointerface are systematically investigated, revealing a type I band alignment at the γ-phase CuI/high-k Al2O3 heterojunction with the higher VBO of 2.93 ± 0.05 eV than the CBO of 0.65 eV ± 0.05 eV with band bending effect. Thus, this work can provide valuable information on the determination of the energy band alignment at the metal halide/high-k Al2O3 heterointerface for designing high performance optoelectronic applications.

Mathematical Modeling and Optimization of Highly Efficient Nontoxic All-Inorganic CsSnGeI3-Based Perovskite Solar Cells with Oxide and Kesterite Charge Transport Layers.

Despite exceptional optoelectronic properties and rapidly increasing efficiency of perovskite solar cells (PSCs), the issues of toxicity and device instability have hampered the commercialization of this renewable energy technology. Lead (Pb) being the main culprit creates major environmental risks and therefore must be replaced with a nontoxic material such as tin (Sn), germanium (Ge), etc. Moreover, replacing organic cations in the perovskite's ABX3 structure with inorganic ones like cesium (Cs) helps aid the stability issues. This study uses six different kesterite-based hole transport layers (HTLs) and three different metal oxide-based electron transport layers (ETLs) to numerically simulate and optimize all-inorganic CsSnGeI3 PSCs. Metal oxide ETLs are used in this study due to their large band gap, while kesterite HTLs are used due to their excellent conductive properties. All of the simulations are performed under standard testing conditions. A total of 18 novel planar (n-i-p) PSCs are modeled by the combination of various charge transport layers (CTLs), and the device optimization was done to enhance the power conversion efficiencies (PCEs) of the PSCs. Furthermore, the effect of CTLs on the energy band alignment, electric field, quantum efficiency, light absorption, and recombination rate is analyzed. Additionally, a detailed analysis of the impact of defect density (Nt), interface defects (ETL/Perv, Perv/HTL), temperature, and work function on the functionality of 18 different CsSnGeI3-based PSCs is conducted. The simulation findings demonstrate that SnO2/CsSnGeI3/CNTS is the most efficient optimized PSC among all of the simulated structures, with a PCE of 27.33%, Jsc of 28.04 mA/cm2, FF of 85%, and Voc of 1.14 V.

High-performance MoS2 phototransistors with Hf1–x Al x O back-gate dielectric layer grown by plasma enhanced atomic layer deposition

Molybdenum sulfide (MoS2) as an emerging optoelectronic material, shows great potential for phototransistors owing to its atomic thickness, adjustable band gap, and low cost. However, the phototransistors based on MoS2 have been shown to have some issues such as large gate leakage current, and interfacial scattering, resulting in suboptimal optoelectronic performance. Thus, Al-doped hafnium oxide (Hf1–x Al x ) is proposed to be a dielectric layer of the MoS2-based phototransistor to solve this problem because of the relatively higher crystallization temperature and dielectric constant. Here, a high-performance MoS2 phototransistor with Hf1–x Al x O gate dielectric layer grown by plasma-enhanced atomic layer deposition has been fabricated and studied. The results show that the phototransistor exhibits a high responsivity of 2.2 × 104 A W−1, a large detectivity of 1.7 × 1017 Jones, a great photo-to-dark current ratio of 2.2 × 106%, and a high external quantum efficiency of 4.4 × 106%. The energy band alignment and operating mechanism were further used to clarify the reason for the enhanced MoS2 phototransistor. The suggested MoS2 phototransistors could provide promising strategies in further optoelectronic applications.

RF magnetron sputtering of [formula omitted] thin films: Analysis of thermal annealing induced tuning of structural, optical characteristics, and energy band alignments

This correspondence showcases the deposition of ultra-wide bandgap β−Ga2O3 thin films via the utilization of RF magnetron sputtering at an elevated deposition temperature of 400 °C, followed by a comprehensive analysis of their structural, surface and optical properties using X-ray Diffraction (XRD), X-ray Photoelectron Spectroscopy (XPS), Raman, Ultraviolet–Visible Spectroscopy (UV–Vis), and Atomic Force Microscopy (AFM) at 800 °C, 900 °C, and 1000 °C annealed sample. Annealing up to 1000 °C led to a significant enhancement in the film’s crystallinity by 10%, accompanied by a remarkable decrease in dislocation density of up to 93.5%. The study also observed several key trends upon annealing, including a decreasing lattice constant from 12 to 11.97 Å, and an increase in the bandgap from 4.8 to 5.3 eV. Concurrently, crystallite size was consistently increased from 4.07 to 15.77 nm. The conduction band offset (CBO) decreased with higher annealing temperatures. Additionally, the increase in bandgap led to an enhancement in the critical electric field from 8.9 to 11.2 MV/cm. The Electron Density Mapping (EDM) results depicted a covalent bond between the atoms for different annealing processes along with the fundamental structural change in atomic coordinates and unit cell parameters, which has not been reported yet. These findings underline the remarkable material properties of β−Ga2O3 at 1000 °C temperatures. This establishes it as a compelling substitute for materials like SiC and GaN, showcasing its potential across various high-power applications due to a superior Baliga figure of merit and robust sensitivity even under elevated temperatures, positioning it as a promising candidate for optoelectronic applications.

Optical characterizations of GaN/MoS2 van der Waals heterojunctions with different band alignments

The integration of gallium nitride (GaN) with 2D molybdenum disulfide (MoS2) to form GaN/MoS2 semiconductor heterojunctions will have high potential applications in novel electronics and optoelectronics. In this study, GaN thin films were grown on pulse-laser-deposited MoS2 layer by plasma-assisted MBE at different substrate temperatures (500 °C, 600 °C and 700 °C, respectively). The energy-band alignments of GaN/MoS2 semiconductor heterostructures were analyzed by X-ray photoelectron spectroscopy. The epitaxial growth conditions of GaN films influenced the band alignment of GaN/MoS2 heterojunction. Type-I heterostructure, a straddling relation between narrow-bandgap MoS2 and wide-bandgap GaN, was observed at the optimized growth temperature of 600 °C. At the same time, photoluminescence (PL) and photoreflectance spectroscopies were employed to analyze the optical properties of MoS2 and GaN/MoS2 heterostructures. The PL and exciton energy transition of 2D MoS2 layer can be enhanced by the capping layer GaN, especially for type-I band alignment structure.

Accelerating Charge Kinetics in Photocatalytic CO2 Reduction by Modulating the Cobalt Coordination in Heterostructures of Cadmium Sulfide/Metal-Organic Layer.

Artificial photocatalytic CO2 reduction (CO2R) holds great promise to directly store solar energy into chemical bonds. The slow charge and mass transfer kinetics at the triphasic solid-liquid-gas interface calls for the rational design of heterogeneous photocatalysts concertedly boosting interfacial charge transfer, local CO2 concentration, and exposure of active sites. To meet these requirements, in this study heterostructures of CdS/MOL (MOL = metal-organic layer) furnishing different redox Co sites are fabricated for CO2R photocatalysts. It is found that the coordination environment of Co is key to photocatalytic activity. The best catalyst ensemble comprising ligand-chelated Co2+ with the bipyridine electron mediator demonstrates a high CO yield rate of 1523µmol h-1 gcat -1, selectivity of 95.8% and TON of 1462.4, which are ranked among the best seen in literature. Comprehensive photochemical and electroanalytical characterizations attribute the high CO2R performance to the improved photocarrier separation and charge kinetics originated from the proper energy band alignment and coordination chemistry. This work highlights the construction of 2D heterostructures and modulation of transition metal coordination to expedite the charge kinetics in photocatalytic CO2 reduction.

18.62%‐Efficiency Binary Organic Solar Cells with a PEDOT1:PSS2.80 Buffer Layer

AbstractBinary organic solar cells (OSCs) having a controllable phase‐separated morphology of active layers and simple solution manufacturing are desirable for organic photovoltaic adaptation. However, low hole mobility and an unbalanced hole‐ and electron transport reduce the power conversion efficiency (PCE) of the OSCs. Here, a highly efficient binary OSC with a poly(3,4‐ethylenedioxythiophene):poly(4‐styrenesulfonate) (PEDOT:PSS) buffer layer as a hole transport layer (HTL) via using a water‐soluble sulfonate to wrap the PEDOT:PSS core‐shell structures in solutions is reported. The PEDOT1:PSS2.80 buffer layers have good merits including i) a smooth, homogeneous, and hydrophilic surface for an intimate contact, ii) a high work function and raised surface potentials with much uniform distributions for an energy band alignment, and iii) a high optical transmittance in the broad spectral region from 400 to 1100 nm along with an improved electrical conductivity. Benefiting from a raised hole mobility and a better charge‐mobility balance, the solution‐processed binary OSCs yielded a high PCE of 18.62%. 18.62% is one of the highest values among these binary OSCs based on the PEDOT:PSS HTLs and PM6:L8‐BO active layers. The PEDOT1:PSS2.80 buffer layers are superior to the pristine PEDOT1:PSS2.60 buffer layers in terms of raising the OSC efficiency.

Analyzing the composite heterostructure as an efficient electrolyte for low-temperature ceramic fuel cells

The hexagonal wurtzite structure (ZnO) is a well-known multifunctional semiconductor, and it is widely used as an electrolyte in energy applications such as fuel cells. ZnO, an n-type semiconductor, can be used as the electrolyte in fuel cells despite its insufficient open circuit voltage and negligible current density. After incorporating GDC to create a semiconductor ionic GDC/ZnO heterostructure, the ionic conductivity increased to 0.16 S/cm, and the fuel cell performance improved to 802 mW/cm2 at 520 °C. It has been discovered that the heterostructure's energy band bending and built-in electric field play a crucial role in the ionic transport and inhibiting the electronic conduction of GDC/ZnO, resulting in a notable material ionic property and fuel cell performance. Also, relaxation time distribution analysis revealed that interfacial conduction plays a significant role in the ionic conduction of GDC/ZnO. These results indicate that ZnO, which has a wide bandgap, may be tailored to an ionic conducting electrolyte for fuel cell applications using a heterostructure approach and energy band alignment method.

A 3D simulation model to study all-inorganic CsPbX3 (X = Br and I) perovskites-based light-emitting diodes with different hole-transporting layers

The development of numerical models is essential for optimizing perovskite light-emitting diodes (PeLEDs) and explaining their physical mechanism for further efficiency improvement. This study reports, for the first time, on a detailed device modelling of an all-inorganic perovskite LED consisting of CsPbX3 (X = Br and I) as light emitting layer (LEL) with different hole transporting layers (HTLs), employing COMSOL Multiphysics simulation package. Therefore, a 3D simulation model is served to investigate the appropriate HTLs that meet the design requirements of a PeLED in terms of band off-set engineering. For this purpose, a series of all-inorganic halide perovskites with different HTLs such as PEDOT: PSS, CuSCN and MoO3 are simulated under the same theoretical settings, and the performances of LEDs are compared with each other. This is done through studying their electronic properties using current density–voltage (J-V) curves and internal quantum efficiency (IQE) measurements. The results obtained from the J-V curves reveal that all the CsPbBr3-based samples with different HTLs exhibit the same turn-on voltage (V on) of approximately 4.2 V, while this value increases to 5.8 V for the CsPbI3-based samples. Compared with the PeLEDs based on CsPbI3, the PeLEDs based on CsPbBr3 indicate lower V on due to the formation of shorter charge carrier injection barriers at their interfaces. Furthermore, among the various simulated structures, the highest IQE is obtained for perovskite CsPbI3-based LED with MoO3 HTL (5.21%). The effect of different parameters on the performance of the proposed configurations are also investigated, and it turns out that the thickness of LELs and lifetime of charge carriers have a decisive role to play in the efficiency of PeLEDs. This theoretical study not only successfully explains the working principle of PeLEDs but also clearly shows researchers how to produce high-performance LEDs in the laboratory by knowing the physical properties of materials and accurately adjusting energy band alignments.

Van der Waals 2D transition metal dichalcogenide/organic hybridized heterostructures: recent breakthroughs and emerging prospects of the device.

The near-atomic thickness and organic molecular systems, including organic semiconductors and polymer-enabled hybrid heterostructures, of two-dimensional transition metal dichalcogenides (2D-TMDs) can modulate their optoelectronic and transport properties outstandingly. In this review, the current understanding and mechanism of the most recent and significant breakthrough of novel interlayer exciton emission and its modulation by harnessing the band energy alignment between TMDs and organic semiconductors in a TMD/organic (TMDO) hybrid heterostructure are demonstrated. The review encompasses up-to-date device demonstrations, including field-effect transistors, detectors, phototransistors, and photo-switchable superlattices. An exploration of distinct traits in 2D-TMDs and organic semiconductors delves into the applications of TMDO hybrid heterostructures. This review provides insights into the synthesis of 2D-TMDs and organic layers, covering fabrication techniques and challenges. Band bending and charge transfer via band energy alignment are explored from both structural and molecular orbital perspectives. The progress in emission modulation, including charge transfer, energy transfer, doping, defect healing, and phase engineering, is presented. The recent advancements in 2D-TMDO-based optoelectronic synaptic devices, including various 2D-TMDs and organic materials for neuromorphic applications are discussed. The section assesses their compatibility for synaptic devices, revisits the operating principles, and highlights the recent device demonstrations. Existing challenges and potential solutions are discussed. Finally, the review concludes by outlining the current challenges that span from synthesis intricacies to device applications, and by offering an outlook on the evolving field of emerging TMDO heterostructures.

Unraveling the origin of the high photocatalytic properties of earth-abundant TiO2/FeS2 heterojunctions: insights from first-principles density functional theory.

Herein, first-principles density functional theory calculations have been employed to unravel the interfacial geometries (composition and stability), electronic properties (density of states and differential charge densities), and charge carrier transfers (work function and energy band alignment) of a TiO2(001)/FeS2(100) heterojunction. Analyses of the structure and electronic properties reveal the formation of strong interfacial Fe-O and Ti-S ionic bonds, which stabilize the interface with an adhesion energy of -0.26 eV Å-2. The work function of the TiO2(001)/FeS2(100) heterojunction is predicted to be much smaller than those of the isolated FeS2(100) and TiO2(001) layers, indicating that less energy will be needed for electrons to transfer from the ground state to the surface to promote photochemical reactions. The difference in the work function between the FeS2(100) and TiO2(001) heterojunction components caused an electron density rearrangement at the heterojunction interface, which induces an electric field that separates the photo-generated electrons and holes. Consistently, a staggered band alignment is predicted at the interface with the conduction band edge and the valence-band edge of FeS2 lying 0.37 and 2.62 eV above those of anatase. These results point to efficient charge carrier separation in the TiO2(001)/FeS2(100) heterojunction, wherein photoinduced electrons would transfer from the FeS2 to the TiO2 layer. The atomistic insights into the mechanism of enhanced charge separation and transfer across the interface rationalize the observed high photocatalytic activity of the mixed TiO2(001)/FeS2(100) heterojunction over the individual components.

Enhanced photocatalytic performance of the N-rGO/g-C3N4 nanocomposite for efficient solar-driven water remediation.

This paper describes the synthesis and analysis of a photocatalyst made from a combination of reduced graphene oxide (rGO) and graphitic carbon nitride (g-C3N4) through a simple hydrothermal process. The effectiveness of the N-rGO/g-C3N4 heterostructure in photocatalysis was examined by studying the breakdown of different types of organic pollutants, such as cationic and anionic dyes, as well as antibiotics, under simulated solar light irradiation. Due to the presence of Schottky junctions formed between rGO and g-C3N4, the electron transfer process is significantly enhanced, leading to a reduction in the recombination of photogenerated electrons and holes. As a result, the photocatalytic activity of the rGO/g-C3N4 photocatalyst is significantly higher compared to that of g-C3N4 alone. The photocatalytic performance was further augmented through the nitrogen doping of rGO, which led to an increase in conductivity due to electron doping and an enhancement in the charge separation process. The heterojunction of rGO/g-C3N4 with an optimum concentration of 60% rGO attained a degradation efficiency of 98.7% for rhodamine B (RhB) dye after 50 minutes of light irradiation. In comparison, the nitrogen-doped photocatalyst (N-rGO/g-C3N4) achieved a photodegradation efficiency of 99.99% within 30 minutes. The reaction rate constant of the N-rGO/g-C3N4 nanocomposite was found to be 0.11 min-1 using pseudo first-order rate kinetics. This value is about 16 times more than that of pure g-C3N4 (0.007 min-1) for the degradation of rhodamine B. Additionally, N-rGO/g-C3N4 effectively degraded various contaminants, such as methylene blue, methyl orange, and tetracycline hydrochloride. The paper also addresses the photocatalytic mechanism, which entails the facilitated movement of electrons and holes produced by light, owing to the alignment of energy bands at the interface of the N-rGO/g-C3N4 heterojunction. These findings contribute to the advancement of a metal-free and porous photocatalyst that is highly interconnected and can be used for waste water treatment and environmental remediation.

A modulated heterojunction interface via ferroelectric P(VDF-TrFE) towards high performance quasi-2D perovskite self-powered photodetectors

By incorporating P(VDF-TrFE) into quasi-2D perovskites, favorable energy band alignment is achieved at the junction. This leads to reduced dark current and facilitated charge transport, thereby achieving high performance self-powered photodetector.

Asymmetric contact-induced selective doping of CVD-grown bilayer WS2 and its application in high-performance photodetection with an ultralow dark current.

Two-dimensional (2D) transition metal dichalcogenides (TMDs) are excellent candidates for high-performance optoelectronics due to their high carrier mobility, air stability and strong optical absorption. However, photodetectors made with monolayer TMDs often exhibit a high dark current, and thus, there is a scope for further improvement. Herein, we developed a 2D bilayer tungsten disulfide (WS2) based photodetector (PD) with asymmetric contacts that exhibits an exceptionally low dark current and high specific detectivity. High-quality and large-area monolayer and bilayer WS2 flakes were synthesized using a thermal chemical vapor deposition system. Compared to conventional symmetric contact electrodes, utilizing metal electrodes with higher and lower work functions relative to bilayer WS2 aids in achieving asymmetric lateral doping in the WS2 flakes. This doping asymmetry was confirmed through the photoluminescence spectral profile and Raman mapping analysis. With the asymmetric contacts on bilayer WS2, we find evidence of selective doping of electrons and holes near the Ti and Au contacts, respectively, while the WS2 region away from the contacts remains intrinsic. When compared with the symmetric contact case, the dark current in the WS2 PD with asymmetric (Au, Ti) contact decreases by an order of magnitude under reverse bias with a concomitant increase in the photocurrent, resulting in an improved on/off ratio of ∼105 and overall improved device performance under identical illumination conditions. We explained this improved performance based on the energy band alignment showing a unidirectional charge flow under light illumination. Our results indicate that the planar device structure and compatibility with current nanofabrication technologies can facilitate its integration into advanced chips for futuristic low-power optoelectronic and nanophotonic applications.

Enhanced photodetection through a perovskite BaTiO3 dielectric in a Si-MoS2 heterojunction.

The present investigation deals with the effect of a BaTiO3 (BTO) dielectric layer on the performance of MoS2/p-Si heterojunction photodetectors. The MoS2/p-Si junction demonstrates a responsivity of ∼80 A W-1 and detectivity of ∼1012 Jones. The inclusion of a dielectric BTO layer significantly enhances the performance of MoS2/p-Si photodetectors, leading to a remarkable improvement with a very high responsivity of ∼603 A W-1 and detectivity of ∼1013 Jones. The I-V characteristics of the MoS2/p-Si and MoS2/BTO/p-Si junctions under illumination can be understood by considering their respective energy band diagrams. This addition alters the energy band alignment, leading to higher conduction band offset and valence band offset values. The large photocurrent in forward bias in the MoS2/BTO/p-Si junction may be attributed to the presence of photogenerated electrons in the depletion region of BTO. BTO exhibits characteristics such as a long carrier diffusion length and low recombination rates, contributing to a reduction in carrier recombination within the photodetector for which the photocurrent of the MoS2/BTO/p-Si heterojunction can be improved significantly. The enhanced performance of the MoS2/BTO/p-Si junction, characterized by higher responsivity and detectivity, underscores the potential of this heterojunction for advanced photodetection applications, suggesting promising avenues for further research and development in the field of photodetectors. A comparative study with the available literature reveals that the excellent responsivity of ∼603 A W-1 and detectivity of ∼1013 Jones of the presently studied MoS2/BTO/p-Si heterojunction appear highly promising for various futuristic device applications.

Metal-insulator-semiconductor photoelectrodes for enhanced photoelectrochemical water splitting.

Photoelectrochemical (PEC) water splitting provides a scalable and integrated platform to harness renewable solar energy for green hydrogen production. The practical implementation of PEC systems hinges on addressing three critical challenges: enhancing energy conversion efficiency, ensuring long-term stability, and achieving economic viability. Metal-insulator-semiconductor (MIS) heterojunction photoelectrodes have gained significant attention over the last decade for their ability to efficiently segregate photogenerated carriers and mitigate corrosion-induced semiconductor degradation. This review discusses the structural composition and interfacial intricacies of MIS photoelectrodes tailored for PEC water splitting. The application of MIS heterostructures across various semiconductor light-absorbing layers, including traditional photovoltaic-grade semiconductors, metal oxides, and emerging materials, is presented first. Subsequently, this review elucidates the reaction mechanisms and respective merits of vacuum and non-vacuum deposition techniques in the fabrication of the insulator layers. In the context of the metal layers, this review extends beyond the conventional scope, not only by introducing metal-based cocatalysts, but also by exploring the latest advancements in molecular and single-atom catalysts integrated within MIS photoelectrodes. Furthermore, a systematic summary of carrier transfer mechanisms and interface design principles of MIS photoelectrodes is presented, which are pivotal for optimizing energy band alignment and enhancing solar-to-chemical conversion efficiency within the PEC system. Finally, this review explores innovative derivative configurations of MIS photoelectrodes, including back-illuminated MIS photoelectrodes, inverted MIS photoelectrodes, tandem MIS photoelectrodes, and monolithically integrated wireless MIS photoelectrodes. These novel architectures address the limitations of traditional MIS structures by effectively coupling different functional modules, minimizing optical and ohmic losses, and mitigating recombination losses.

Effect of doping and defects on the electronic properties of MoS2/WSe2 bilayer heterostructure: a first-principles study.

This work studies the effect of Nb, Mo, Re dopant, and Se vacancy in WSe2 on the electronic and optical properties of the MoS2/WSe2 bilayer heterostructure based on first-principles calculations. Our research shows that the MoS2/WSe2 bilayer heterostructure exhibits a type-II band alignment with a valence band offset (VBO) of 1.07 eV and a conduction band offset (CBO) of 1.00 eV. It also shows that different dopants or defects can considerably modulate the energy band alignment and interlayer charge transfer of the heterostructure. Owing to the orbital hybridization of the dopant atoms with other atoms and the consequent enhancement of the coupling between the two structural layers, a transition of the band alignment from type-II to type-I is realized with the Re dopant. The effect of doping and defects on the electronic properties of heterojunctions contributes to applications in high-performance optoelectronic devices.