Electron-hole Research Articles

Screening of Ultra‐Efficient Visible Light Catalysts via Material Modification to Activate Electron Polarization Inside the Material

The high catalytic activity of photocatalysts is greatly influenced by the efficient separation of photogenerated charge carriers. In this study, six g‐C3N4‐based COFs are designed and synthesized, and CN‐203 is identified as the most efficient photocatalyst through experimental screening. Quantitative measurements reveal that singlet oxygen production is ≈100 times that of ·O2− and 5000 times that of ·OH. When combined with PMS, CN‐203 exhibits degradation rates for RhB and TC that are ≈30 (k = 0.0293 s−1) and 10 (k = 0.2940 min−1) times faster than those of CN550(RhB, k = 0.0531 min−1; TC, k = 0.0301 min−1), respectively. Structural simulations and calculations show that the modified CN‐203 have better electron–hole separation in the excited state, and the energy gap between HOMO and LUMO is significantly reduced after modification. The study also revealed the structure–function relationship between the modification of the same site with different functional groups and its effect on photocatalysis. Overall, this study provides valuable insights into the relationship between surface structure and photocatalytic applications.

Boosting visible-light-driven photocatalytic H2 production by optimizing surface hydrogen desorption of NiS/CdS–P photocatalyst

Metal chalcogenides are regarded as favorable H2-evolution cocatalysts; however, they often exhibit unfavorable H desorption characteristics due to the strong affinity of nascent H and highly electronegative S sites, which significantly inhibit H2 generation. To address this issue, a general approach to electron-enriched control of sulfur-active sites is developed for weakening the strong interaction of S–H bonds. This is achieved through the formation of a nanostructured model composed of NiS/CdS–P, in which the surface phosphorus (P) atoms are incorporated in CdS NRs to create an imbalanced charge distribution and a localized built-in electric field in the crystal structure of CdS. In this situation, the built-in electric field not only separates the photogenerated electron hole pairs, but it also accelerates the photogenerated electrons from the CdS–P conduction band to the NiS surface for rapid hydrogen reduction rather than hydrogen adsorption. Photocatalytic tests show that the resultant NiS/CdS–P photocatalyst displays a significant H2-generation rate of 44.39 mmol g−1 h−1 and an apparent quantum efficiency of 41% at 420 nm. Valance band XPS analysis shows that CdS–P has a higher electron density than CdS, leading to the production of electron-rich Sδ− active centers. This better photocatalytic hydrogen generation might be due to the synergistic impact of tailoring the intrinsic built-in electric field for the acceleration of photogenerated charges by P-doping and the fabrication of a NiS cocatalyst for hydrogen reduction rather than hydrogen adsorption. The concept of optimizing the electron densities of active sites by morphology tailoring, with an extra built-in electric field, gives a method for rationally constructing artificial photocatalysts for solar power conversion.

Tuning Stark effect by defect engineering on black titanium dioxide mesoporous spheres for enhanced hydrogen evolution

Defects can strongly affect the lattice, strain, and electronic structures of nanomaterials photocatalysts, like a double-edged sword of both positive significance and negative influence on photocatalytic performances. To date, most studies into defects only partially elucidated their beneficial or detrimental roles in photocatalysis. However, a quantitative understanding of the photocatalytic performances modulated by defect concentration still needs to be discovered. Here, a series of TiO2−X mesoporous spheres (MS) with different oxygen vacancy concentrations for photocatalytic applications were prepared by high-temperature chemical reduction. The link between oxygen vacancy concentration and photocatalytic performance was successfully established. The localization of carriers dominated by the Stark effect is first enhanced and then weakened with increasing oxygen vacancy concentration, which is a crucial factor in explaining the double-edged sword role of defect concentration in photocatalysis. As the reduction temperature rises to 300 °C, carrier localization dominated by the quantum-confined Stark effect maximizes the separation ability of photo generated electron hole pairs, thus exhibiting the best catalytic performance for photocatalytic hydrogen production and the degradation of organic pollutants, as demonstrated by a hydrogen evolution rate of 523.7 µmol g-1 h-1 and a ninefold higher RhB photodegradation rate compared to TiO2 MS. The work offers excellent flexibility for precisely constructing high-performance photocatalysts by understanding vacancy engineering.

An analysis comparing the performance of lead and tin halides organic Perovskite Solar Cells and numerical simulation with SCAPS

The scientific community focused on finding environmentally safe alternative metal halides to address the instability and toxicity associated with lead perovskite materials. These alternatives are supposed to replace lead halides without altering the distinctive properties of lead perovskite materials. Additionally, they should contribute to producing longer-lasting and stable perovskite in solar cells. This research presents a practical investigation of using tin- and lead-based composites in perovskite iodide solar cells with Titanium dioxide (TiO2) and Copper oxide (CuO) as electron transport materials (ETM) and hole transport materials (HTM), respectively. The performance parameters of the perovskite solar cells (PSCs) are compared with those of lead-based and lead-free PSCs with the same charge transport layers of ETM and HTM, as well as compare the practical results with the software results of Solar Cell Capacitance Simulation (SCAPS) package. In this study, the performance of PSCs with an absorption layer ((CH3NH3PbI3)t/(CH3NH3SnI3)1-t) was examined. The thickness of the perovskite layer is represented by (t), which can take the values(t = 1, 0.5, or 0) μm. The results of the laboratory study were compared to the performance of PSCs based on numerical analysis of SCAPS modeling. PSCs were prepared with a configuration structure (FTO/compact TiO2/(CH3NH3PbI3)t/(CH3NH3SnI3)1-t/CuO/Cu-electrode). A tetragonal phase was obtained for perovskite materials CH3NH3PbI3 and CH3NH3SnI3 with a direct optical energy gap estimated at (1.55 and 1.35) eV, respectively. The l-V curve of the prepared PSCs was studied, and the performance of the solar cells was examined under a light intensity of 100 mW/cm2. The power conversion efficiency, PCE, of the prepared solar cells, was (PCE = 2.9, 3.11, or 0.5) at (t = 1, 0.5, or 0)μm, respectively. A comparative analysis was also performed between the empirical performance of the manufactured PSCs and the theoretical results acquired by the SCAPS package software.

Reducing oxygen vacancies of MoO3 by polyaniline functionalization for stable and efficient inorganic tri-brominated perovskite solar cells

The photovoltaic performance of perovskite solar cells (PSCs) is closely dependent on the efficient carrier extraction and transport at the interface. Here, a polyaniline (PANI) functionalized MoO3 (PANI/MoO3) hole transport material (HTM) is exploited to perfect the interface between the perovskite layer and carbon electrode in all-inorganic CsPbBr3 PSCs. After functionalization with PANI, the p-type behavior and the hole mobility and conductivity of MoO3 are improved by reducing the oxygen vacancies, which boosts the hole extraction and transport, energy level arrangement at the interface of CsPbBr3 perovskite/(PANI/MoO3) HTM. Meanwhile, the PANI/MoO3 with rich C–N and N–H groups introduced by PANI passivates the ions trap states of perovskite films by the C–N⋯Pb2+ (Cs+) Lewis acid-base coordination and the N–H⋯Br− hydrogen bonding, leading to an effective suppression of non-radiative recombination for improved carrier extraction. As a result, the PANI/MoO3 HTMs-based CsPbBr3 PSCs obtain a remarkably increased power conversion efficiency of 10.41 %, in comparison with the efficiency of the original device (6.55 %). In addition, the unencapsulated device with PANI/MoO3 HTMs shows excellent long-term stability with 93.9 % maintenance of the initial efficiency after storing in air with 85 % relative humidity and at 85 °C for 30 days.

Fighting poison with poison: Degradation of ethyl paraben by Bi2Ti2O7-TiO2 doped with ethyl paraben

In this paper, a variety of titanium-bismuth-based composite photocatalysts were prepared by molecularly imprinted sol–gel method using ethyl paraben (EP) as the target pollutant and tetra-n-butyl titanate as the precursor for the degradation of EP. The photocatalytic removal of 81.4 % of 10 mg/L EP wastewater was achieved by synthesising Bi-EP-TiO2 for 30 min at 500°C, 5 g Bi and 2 g EP. The main component of the prepared Bi-EP-TiO2 and Bi-TiO2 is Bi2Ti2O7-TiO2. In addition, the forbidden bandwidth of Bi-EP-TiO2 is 0.28 eV larger than that of Bi-TiO2 but 0.30 eV smaller than that of TiO2, which suggests that, compared with TiO2, Bi-EP-TiO2 requires a lower electron-leap energy, which is capable of generating more. This suggests that Bi-EP-TiO2 requires lower electron transition energy than TiO2, and therefore can generate more photogenerated electron holes, thus improving the catalytic efficiency. Hence, Bi2Ti2O7-TiO2 doped with ethyl paraben degrades EP with excellent performance.

Facile construction of copper-doped metal organic framework as a novel visible light-responsive photocatalyst for contaminant degradation

ABSTRACT Metal–organic frameworks (MOFs) with photocatalytic activity have garnered significant attentions in environmental remediation. Herein, copper-doped zeolitic imidazolate framework-7 (Cu-doped ZIF-7) was synthesized rapidly and easily using a microwave-assisted technique. Various analytical and spectroscopic methods were employed to access the framework, morphology, light absorption, photo-electrochemical and photocatalytic performance of the synthesized materials. Compared to ZIF-7, Cu/ZIF-7 (molar ratio of Cu2+ to Zn2+ is 1:1) demonstrates superior visible light absorption ability, narrower band gap, enhanced charge separation capability, and reduced electron–hole recombination performance. Under visible light irradiation, Cu/ZIF-7 serves as a Fenton-like catalyst and demonstrates exceptional activity for contaminant degradation, while virgin ZIF-7 remains inactive. With the addition of 9.8 mmol H2O2 and exposure to visible light for 30 min, 10 mg of Cu/ZIF-7 can completely decompose RhB solution (10 mg/L, 50 mL). The synergistic effect of the Cu/ZIF-7/H2O2/visible light system is attributed to visible light photocatalysis and Fenton-like reactions. Cu/ZIF-7 demonstrates excellent catalytic performance stability, with only a slight decrease in degradation efficiency from an initial 97.0% to 95.4% over four cycles. Additionally, spin-trapping ESR measurements and active species trapping experiments revealed that h+ and ·OH occupied a significant position for Rhodamine B (RhB) degradation. Degradation intermediate products of Rhodamine B have been identified using UPLC-MS, and the degradation pathways have been proposed and discussed. This work offers a facile and efficient technique for developing MOF-based visible light photocatalysts for water purification.

Exploring Multi‐Level ETL and HTL Configurations for High‐Efficiency Lead‐Free Cs2AgBiBr6 Double Perovskite Solar Cells: A Design and Simulation Study

Cs2AgBiBr6 is a promising lead‐free double perovskite solar cells (PSCs) material. Its full potential has yet to be realized due to issues with its large band gap and the optimization of the alignment of the electron transport layer (ETL) and hole transport layer (HTL). The photovoltaic performance of Cs2AgBiBr6‐based devices has been optimized using ZnO, IGZO, TiO2, WS2, PCBM, and C60 ETLs and Cu2O, CuScN, CuSbS2, NiO, P3HT, PEDOT: PSS, Spiro MeOTAD, CuI, CuO, V2O5, CBTS, and CFTS HTLs. It has been observed by simulation study that Cs2AgBiBr6‐based devices exhibit remarkably high photoconversion efficiency when combined with certain ETLs. To better understand the performance, we examine how the best device structures are affected by the absorber and ETL thickness, ETL carrier density, series and shunt resistance, generation, and recombination rate. The findings suggest that TiO2 and ZnO ETLs, in conjunction with CBTS HTL, exhibit good potential for producing high‐efficiency (η > 13%) Cs2AgBiBr6‐based heterojunction solar cells with an ITO/ETL/Cs2AgBiBr6/CBTS/Au device structure. Optimization of the valence band offset (VBO) at the CBTS/Cs2AgBiBr6 interface reveals that reduced VBO value has a beneficial impact on the performance of the solar cell. This modeling work gives a prospective route for manufacturing lead‐free Cs2AgBiBr6 PSCs.

Ultrasound-responsive Bi2MoO6-MXene heterojunction as ferroptosis inducers for stimulating immunogenic cell death against ovarian cancer

BackgroundOvarian cancer (OC) has the highest fatality rate among all gynecological malignancies, necessitating the exploration of novel, efficient, and low-toxicity therapeutic strategies. Ferroptosis is a type of programmed cell death induced by iron-dependent lipid peroxidation and can potentially activate antitumor immunity. Developing highly effective ferroptosis inducers may improve OC prognosis.ResultsIn this study, we developed an ultrasonically controllable two-dimensional (2D) piezoelectric nanoagonist (Bi2MoO6-MXene) to induce ferroptosis. A Schottky heterojunction between Bi2MoO6 (BMO) and MXene reduced the bandgap width by 0.44 eV, increased the carrier-separation efficiency, and decreased the recombination rate of electron–hole pairs under ultrasound stimulation. Therefore, the reactive oxygen species yield was enhanced. Under spatiotemporal ultrasound excitation, BMO-MXene effectively inhibited OC proliferation by more than 90%, induced lipid peroxidation, decreased mitochondrial-membrane potential, and inactivated the glutathione peroxidase and cystathionine transporter protein system, thereby causing ferroptosis in tumor cells. Ferroptosis in OC cells further activated immunogenic cell death, facilitating dendritic cell maturation and stimulating antitumor immunity.ConclusionWe have succeeded in developing a highly potent ferroptosis inducer (BMO-MXene), capable of inhibiting OC progression through the sonodynamic-ferroptosis-immunogenic cell death pathway.Graphical

Facile synthesis of silver doped manganese oxide nanocomposite with superior photocatalytic and antimicrobial activity under visible spectrum

Water pollution and antimicrobial resistance (AMR) have become two global threats; 80% of diseases and 50% of child deaths are due to poor water quality. In this study, hydrothermal processing was employed to manufacture manganese oxide nanorods. Silver dopant was deposited on the surface of manganese oxide. XRD diffractogram confirmed the facile synthesis of Ag/Mn2O3 nanocomposite. XPS survey analysis demonstrated silver content of 9.43 atom %. Photocatalytic measurements demonstrated the outstanding efficiency of the Ag-Mn2O3 compared to virgin oxide particles under visible radiation. Degradation efficiencies Mn2O3 and Ag/Mn2O3 on methyl orange (MO) dye was found to be 53% and 85% under visible spectrum. Silver dopant was found to decrease the binding energy of valence electrons; this action could support electron–hole pair generation under visible spectrum and could promote catalytic performance. Ag/Mn2O3 NPs demonstrated most effective performance (95% removal efficiency) at pH 3; this could be ascribed to the electrostatic attraction between positively charged catalyst and the negatively charged MO. Ag/Mn2O3 demonstrated enhanced antibacterial activity against Gram-positive Staphylococcus aureus (S. aureus) (19 mm ZOI), and Gram-negative Escherichiacoli (E. coli) (22 mm ZOI) respectively; the developed nanocomposite demonstrated advanced anti-film activity with inhibition percentage of 95.5% against E. coli followed by 89.5% against S. aureus.

Features of electrical transport and H/D isotope effects in the proton-conducting electrolyte BaCe0.7Zr0.1Y0.1Yb0.1O3-δ

The electrical properties of the proton-conducting electrolyte BaCe0.7Zr0.1Y0.1Yb0.1O3-δ were studied using the 4-probe direct current (DC) method depending on temperature and oxygen partial pressure in the atmospheres, humidified with H2O and D2O. Ionic and electron hole contributions to the electrical conductivity were determined, and the transport numbers of charge carriers were calculated. It is shown that in air conditions BaCe0.7Zr0.1Y0.1Yb0.1O3-δ is a mixed ion-electron hole conductor. The contribution of electron hole conductivity decreases with the decrease of temperature and oxygen partial pressure. A significant isotope H/D effect in the electrical conductivity is observed for all investigated conditions expressed in the decrease in conductivity in D2O-containing atmospheres with the increase of activation energy values. Replacing H2O with D2O leads to decrease in the ion transport numbers and ionic conductivity values, while the electron hole conductivity remains almost the same.

Color Centers in BaFBr Crystals: Experimental Study and Theoretical Modeling.

This study presents theoretical and experimental investigations into the electron and hole color centers in BaFBr crystals, characterizing their electronic and optical properties. Stoichiometric BaFBr crystals grown by the Steber method were used in the experiments. Radiation defects in BaFBr crystals were created by irradiation with 147 MeV 84Kr ions with up to fluences of 1010-1014 ions/cm2. The formation of electron color centers (F(F-), F2(F-), F2(Br-)) and hole aggregates was experimentally established by optical absorption spectroscopy. Performed measurements are compared with theoretical calculations. It allows us to determine the electron transition mechanisms and investigate the processes involved in photoluminescence emission in Eu-doped BaFBr materials to enhance the understanding of the fundamental electronic structure and properties of electron and hole color centers formed in BaFBr crystals.

A symmetric heterogate dopingless electron-hole bilayer TFET with ferroelectric and barrier layers

In this paper, a symmetric heterogate dopingless electron–hole bilayer tunnel field-effect transistor with a ferroelectric layer and a dielectric barrier layer (FBHD-EHBTFET) is proposed. FBHD-EHBTFET can not only avoid random doping fluctuation and high thermal budget caused by doping, but also solve the issue that conventional EHBTFETs are unable to use the self-alignment process during device manufacturing. The simultaneous introduction of the symmetric heterogate and dielectric barrier layer can significantly suppress off-state current (I off). Ferroelectric material embedded in the gate dielectric layer can enhance electron tunneling, contributing to improving on-state current (I on) and steepening average subthreshold swing (SS avg). By optimizing various parameters related to the gate, ferroelectric layer, and dielectric barrier layer, FBHD-EHBTFET can obtain the I off of 1.11 × 10–18 A μm−1, SS avg of 12.5 mV/dec, and I on of 2.59 × 10–5 A μm−1. Compared with other symmetric dopingless EHBTFETs, FBHD-EHBTFET can maintain high I on while reducing its I off by up to thirteen orders of magnitude and SS avg by at least 51.2%. Moreover, investigation demonstrates that both interface fixed charge and interface trap can increase I off, degrading the off-state performance of device. The study on FBHD-EHBTFET-based dynamic random access memory shows that it has the high read-to-current ratio of 1.1 × 106, high sense margin of 0.42 μA μm−1, and long retention time greater than 100 ms, demonstrating that it has great potential in low-power applications.

Theoretical study the photophysical mechanism of fluorescent probe on detecting mitochondria-targeted hydrogen peroxide

The photophysical mechanism and dynamics behaviors of (E)-4-(2-(7-(diethylamino)-2-oxo-2H-chromen-3-yl)vinyl)-1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)pyridin-1-ium (Compound 1) on detecting hydrogen peroxide (H2O2) has been theoretically studied. The boron ester in Compound 1 is cleaved when H2O2 is added to the solution, resulting in the formation of (E)-7-(diethylamino)-3-(2-(pyridin-4-yl)vinyl)-2H-chromen-2-one (Compound 2). Theoretical calculations show that the fluorescence spectra of the compounds exhibit a significant blue shift from 616 nm of Compound 1 to 542 nm of Compound 2 before and after the reaction, which are in good agreement with the experimental results (640 nm → 535 nm). The calculated electron–hole transfer distance of Compound 1 (5.986 Å) is larger than that of Compound 2 (3.544 Å), and Compound 1 is demonstrated to be charge transfer excitation while the Compound 2 is localized excitation, which results in a blue shift of the fluorescence spectra. The analysis of molecular electrostatic potential demonstrates that compound 1 has the highest electrostatic potential (4.60 eV) at the pyridine position and the lowest (−0.30 eV) at the oxygen atom of the coumarin moiety, suggesting that compound 1 undergoes fragmentation at this position. This study provides a theoretical explanation for the reaction mechanism of molecular probes.

Hydrothermally synthesized Nb -doped TiO2 nanosheets for efficient removal of methylene blue dye on photocatalytic performance

In this work, Niobium-doped (1%, 3%, and 5%) titanium dioxide (Nb-TiO2) nanosheets were successfully formed via the hydrothermal route and further characterized using TEM, XRD, XPS and UV–vis absorption spectroscopy techniques. Phase purity and structural information of the prepared materials were analysed by XRD measurements. The band gap values ranged from 3.27 to 2.98 eV as Nb doping increased, leading to improved photocatalytic activity by creating new energy levels close to the conduction band. The XPS results confirm the amalgamation of Nb5+ ions into TiO2 without affecting the crystallinity, structure or orientation of the occurrence of oxygen vacancies. In 3% Nb-doped TiO2, the degradation efficiency for removing (Methylene blue) MB dye increased by ∼96% for the removal of MB dye within 70 min in comparison to pure and other doped TiO2 catalysts The better photocatalytic activity of 3% Nb-TiO2 is due to the longer time between electron–hole pairs before they recombine into one pair. Hydroxyl radicals (HO•) and superoxide radicals (O2 •−) are the primary reactive entities responsible for the deterioration of MB dye. Therefore, incorporating Nb into TiO2 nanostructures represents an auspicious material for the decomposition of hazardous and toxic pollutants in aquatic environments.

Electron–Hole Excitation and Optical Response in Two-Dimensional Fibrous Phosphorene

Electron–Hole Excitation and Optical Response in Two-Dimensional Fibrous Phosphorene

2D/2D Heterojunctions of Layered TiO2 and (NH4)2V3O8 for Sunlight-Driven Methylene Blue Degradation

Photocatalysis based on titanium dioxide (TiO2) has become a promising method to remediate industrial and municipal effluents in an environmentally friendly manner. However, the efficiency of TiO2 is hampered by problems such as rapid electron–hole recombination and limited solar spectrum absorption. Furthermore, the sensitization of TiO2 through heterojunctions with other materials has gained attention. Vanadium, specifically in the form of ammonium vanadate ((NH4)2V3O8), has shown promise as a photocatalyst due to its ability to effectively absorb visible light. However, its use in photocatalysis remains limited. Herein, we present a novel synthesis method to produce lamellar (NH4)2V3O8 as a sensitizer in a supramolecular hybrid photocatalyst of TiO2–stearic acid (SA), contributing to a deeper understanding of its structural and magnetic characteristics, expanding the range of visible light absorption, and improving the efficiency of photogenerated electron–hole separation. Materials, such as TiO2–SA and (NH4)2V3O8, were synthesized and characterized. EPR studies of (NH4)2V3O8 demonstrated their orientation-dependent magnetic properties and, from measurements of the angular variation of g-values, suggest that the VO2+ complexes are in axially distorted octahedral sites. The photocatalytic results indicate that the 2D/2D heterojunction layered TiO2/vanadate at a ratio (1:0.050) removed 100% of the methylene blue, used as a model contaminant in this study. The study of the degradation mechanism of methylene blue emphasizes the role of reactive species such as hydroxyl radicals (•OH) and superoxide ions (O2•−). These species are crucial for breaking down contaminant molecules, leading to their degradation. The band alignment between ammonium vanadate ((NH4)2V3O8) and TiO2–SA, shows effective separation and charge transfer processes at their interface. Furthermore, the study confirms the chemical stability and recyclability of the TiO2–SA/(NH4)2V3O8 photocatalyst, demonstrated that it could be used for multiple photocatalytic cycles without a significant loss of activity. This stability, combined with its ability to degrade organic pollutants under solar irradiation, means that the TiO2–SA/(NH4)2V3O8 photocatalyst is a promising candidate for practical environmental remediation applications.

Magnetic-field-induced activation of S-scheme heterojunction with core–shell structure for boosted photothermal-assisted photocatalytic H2 production

Photocatalytic H2 production through water splitting using semiconductor photocatalysts offers an economical and efficient approach to generate H2 with minimal environmental pollution to alleviate the energy crisis. Maximizing the utilization of the solar spectrum and essentially accelerating the separation and transfer of photo-generated electrons are crucial for enhancing the activity of the photocatalytic H2 production systems. Herein, Mn3O4@ZnIn2S4 (MO@ZIS) core–shell heterojunction photocatalysts were meticulously designed using a convenient water bath method to obtain a system that can achieve highly efficient photothermal-assisted photocatalytic H2 production induced by a magnetic field (MF). Remarkably, the optimal photocatalytic H2 production rate up to 33.29 mmol h−1 g−1 under the effect of applied MF with an apparent quantum efficiency (AQE) of 19.93 % at 420 nm were obtained over the optimal MO@ZIS-30 photocatalyst. The substantial enhancement of the photocatalytic activity in the MO@ZIS system was attributed to the synergy of magneto-thermal effect induced by the magnetic field and the strong photo-thermal effect exhibited by MO, which significantly increases the heterojunction surface temperature of the photocatalyst and promotes the separation and transfer of photo-induced electron hole pairs, thus accelerating the surface hydrogen evolution dynamics. Furthermore, the S-scheme heterojunction formed between MO and ZIS in MO@ZIS core–shell heterojunction optimizes the carrier transfer path. This study presents an effective approach for the effective utilization of the multi-field synergistic enhancement of photocatalytic activity.

An investigation on the impact of temperature variation over the performance of formamidinium tin iodide perovskite solar cell using SCAPS simulation

The primary goals of this project are to analyze the structure and assess the photovoltaic performance of n-i-p structured formamidinium tin iodide (FASnI3) perovskite solar cells at different operating temperatures to inspect the impact of operating temperature on device performance using a Solar Cell Capacitance Simulator (SCAPS). The simulated device structure is Au/spiro-OMeTAD/P3HT/FASnI3/PCBM/TiO2/FTO, whereas spiro-OMeTAD and TiO2 serve as the hole transport layer and electron transport layer, respectively. SCAPS simulation has been performed at 200, 300, 400, 500, and 600 K operating temperatures, and corresponding current density vs voltage (J–V) characteristics have been studied in addition to the photovoltaic metrics, such as open circuit voltage (VOC), short circuit current density (JSC), fill factor (FF), and power conversion efficiency (PCE). The thickness fluctuation and doping concentration variation of the absorber layer and the electron affinity variation and thickness variation of the Hole Transport Layer (HTL) and Electron Transport Layer (ETL) under temperature variation were also examined analytically. It has been found that there is an inverse relationship between temperature and power conversion efficiency (PCE). The extended thickness of the absorber layer enhances the PCE and JSC. Temperature variations in the thickness of the ETL and HTL have a minimal effect on the PCE and JSC of the device. At standard room temperature (300 K operating temperature), the solar cell parameters are found to be a short-circuit current density (JSC) of 17.93 mA/cm2, open-circuit voltage (VOC) of 1.06 V, fill factor (FF) of 67.46% and power conversion efficiency (PCE) of 17.93%.

Performance optimization of lead-free potassium germanium halide based perovskite solar cells: A numerical study

Conventional lead-halide perovskite solar cells (PSCs) have great potential as top contenders for commercial utilization due to their impressive performance. Nevertheless, the stability issues and undue toxicity have limited their widespread use. Consequently, lead-free germanium-based PSCs have materialized as potential substitutes due to their high working efficiency and exceptional sustainability. The current study has examined various configurations of non-toxic inorganic potassium germanium trichloride (KGeCl3) based PSC structure by using different Hole Transport Layers (HTL) and Electron Transport Layers (ETLs) respectively. This work proposes an efficient Ge-based PSC (structure; FTO/MoO3/KGeCl3/WS2/Au), which has been optimized theoretically using SCAPS-1D. The influence of the material parameters, such as the thickness of the absorber layer (nm), donor density (Nd), acceptor density (Na), absorber defect density(Nt), interface layer defect density (IL1& IL2), series resistance (Rs) and shunt resistance (Rsh), and working temperature (K), has been optimized. The open circuit voltage (Voc), current density (Jsc), fill factor (FF), and power conversion efficiency (PCE) of KGeCl3-based PSC have all been commendably optimized. The results indicated WS2 as the most effective ETL for KGeCl3 with MoO3 as an HTL, yielding notable cell performance with Voc of 0.88 V, Jsc of 41.45 mA/cm2, FF of 81.76 %, and PCE of 29.83 %. The outcomes of this simulation study suggest the utilization of KGeCl3 as the absorber layer, in conjunction with WS2 and MoO3 as advanced ETL and HTL layers, which pays the way for continued development and optimization of Ge-based PSCs for potential applications.