Conduction Band Research Articles

Characterization of Chlorophyll Based Dye-Sensitized Solar Cell using General-Purpose Photovoltaic Device Model

In dye-sensitized solar cells (DSSCs), light is absorbed by the sensitized dye. When light strikes the dye molecule, it absorbs photons and becomes excited to a higher energy state. This excited state allows the dye molecule to inject an electron into the conduction band of the semiconductor, generating an electric current. The selection of dye properties is very significant, as it can help to improve the performance of DSSCs. However, achieving an identical output current-voltage characteristic from the same batch of plants or fruits used as dyes is very difficult. Furthermore, improving the electrical performance, such as short-circuit current density and efficiency, of fabricated dye-sensitized solar cells is critical, as many experimental factors need to be considered. Therefore, to minimize the extra use of material resources due to the risk of unsuccessful fabrications and to obtain better performance ideally, conducting simulation-based studies is important to optimize the performance of DSSCs. The free software General-Purpose Photovoltaic Device Model (GPVDM) is a promising and interesting tool due to its free license and easy accessibility through a graphical interface for simulating optoelectronic devices, including OLEDs, OFETs, and various types of solar cells. This paper considers GPVDM, a 3-D photovoltaic device model, to simulate the proposed structure with different samples of chlorophyll dye for DSSC performance. The paper aims to characterize the high current density-voltage (J-V) of chlorophyll-based DSSCs and identify suitable photovoltaic simulation software for running simulations of chlorophyll-based DSSCs. Finally, the outcomes are compared with experimental data reported in various literature sources. The results show an enhanced short-circuit current density (Jsc) of 0.3556 mA cm-2 for Cordyline fruticose leaves (Chl E), which is the highest among the other dyes tested. The value of simulated short-circuit current density (Jsc) is slightly different from the experimented result Jsc reported in the published paper. In conclusion, GPVDM can be considered suitable for modeling DSSCs.

Influence of gadolinium substitution on the crystal structure of NiO and its maximized photocatalytic degradation activity on tetracycline and direct yellow pollutants

Gadolinium-substituted NiO crystal structures with excellent stability were utilized for the first time to degrade antibiotic and organic dye pollutants. A simple hydrothermal technique was used to synthesize different concentrations of Gd3+ substituted NiO, and the catalysts were thoroughly characterized using sophisticated techniques to explore the influence of Gd3+ on the crystal structure and optical characteristics of NiO. The 1.5% Gd3+ substituted NiO showed outstanding photocatalytic activity on tetracycline and direct yellow degradation, with percentages of 90.72 and 95.5%, respectively. The improvement of photocatalytic degradation efficiency is primarily due to the suppression of photoinduced electron and hole recombination via the creation of Gd3+ as the inner energy band state below the conduction band. The recycling experiments revealed that the catalyst is more stable, with no indication of loss after ten cycles. Scavenging investigations also demonstrated that superoxide and holes were responsible for the efficient degradation of pollutants.

Molecular Design and DFT Analysis of High-performance Dyes Based on Pyrene with Different Donor Parts and Their Optoelectronic Applications.

The performance and efficacy of dyes, which are crucial photon-harvesting components in dye-sensitized solar cells (DSSCs), must be meticulously analysed at the molecular level. This research focuses on a theoretical investigation of dye characteristics rather than the synthesis of novel compounds. Using Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT), we have analysed six D-π-A structure dyes designed with pyrene as the π-bridge and various functional groups as donors. Our study examines their geometrical, electronic, optical, electronic localization, and electrochemical properties. The findings reveal that these theoretically designed D-π-A dyes show significant improvements in light-harvesting efficiency, open-circuit photovoltage, electron injection efficiency, and overall photovoltaic performance. The analysis indicates effective electron injection from each dye into the conduction band of TiO2, followed by efficient regeneration and enhanced intra- and intermolecular charge transfer properties. The incorporation of pyrene as a π-bridge and the use of different functional groups as donors are crucial for facilitating electron transfer from the donor to the acceptor region. Among the dyes studied, the D-π-D modified dye demonstrates superior theoretical performance, attributed to its higher energy levels of the lowest unoccupied molecular orbital and greater oscillator strengths for excited states. This results in improved intramolecular electron transfer and electron injection into the conduction band of TiO2, followed by effective regeneration. Overall, our study highlights the potential of these theoretically modeled dyes as highly promising sensitizers for DSSCs, due to their exceptional optical and electronic properties and impressive photovoltaic parameters. These findings position these molecular structures as strong candidates for future applications in organic DSSCs.

Enhancing thermoelectric performance in flexible fabric-based Mo-doped CuAl2O4: Insights into carrier type modification and electrical conductivity optimization

In this work, we report the thermoelectric behaviour of flexible fabric-based Mo doped CuAl2O4. The doped Mo atom occupies the interstitial positions of the spinel lattice of CuAl2O4. This results the lattice expansion and also provides the carrier electrons. Initially, the pristine CuAl2O4 has the carrier concentration of 2.81 × 1014 cm−3, while doping with molybdenum, it not only increases the concentration of the carriers (about −7.65 × 1015 cm−3), but also changes the carrier type. The minimum doping (2 %) of molybdenum to spinel CuAl2O4 (CuAl2O4Mo0.02) creates the fermi level near to the conduction band, which reduces the band gap and results in the effective electrical conductivity as 0.69 Scm−1 at 340 K. The heavy doping enhances the scattering process. This leads to deduction of mobility and lower the electrical conductivity. The highest power factor of 0.0599 μWcm−1K−2 is achieved for the CuAl2O4Mo0.06 sample at 300 K. This is due to the high Seebeck coefficient value of the sample and has an ultralow thermal conductivity value of 0.056 W/mK. The highest output voltage of 3.9 mV is achieved for parallelly connected p-type CuAl2O4 -n-type CuAl2O4Mo0.02 thermoelectric device at the temperature difference of ΔT = 4.1 K. This research findings justify, the doping of molybdenum in the spinel lattice effectively enhances the thermoelectric properties of CuAl2O4 and provide the new ideas for the flexible, wearable fabric based thermoelectric research.

Comparative investigation of structural, electronic, mechanical and optical responses of CsPbI3-PbSe and CsPbI3 with Mg-doped for optoelectronic applications: A first-principles study

A and B-site doping has been viewed as a very effective approach to stabilise the desired perovskite cube phase of pure and doped hetero-structure CsPbI3-Pb1-xMgxSe and the simple system CsPb1-xMgxI3. In this analysis, the effect of (Mg2+) on the crystal structure, electronic, mechanical, and optical responses of hetero-structure CsPbI3-Pb1-xMgxSe and CsPb1-xMgxI3 were thoroughly investigated, by employing first-principles computations. A theoretical study of target responses of the metal-halide CsPbI3 is presented with a plane wave ultra-soft pseudopotential approach as personified in the CASTP code. The computed results show that the band gap of CsPbI3-Pb1-xMgxSe can be changed from '1.809eV' to '1.75eV' when the concentration range (x = 0 to 0.25) is changed. A valuable band gap of '0.48eV' and '1.28eV' of doped CsPbI3-Pb1-xMgxSe can be achieved under concentrations changed from (x = 0.25 to '0.75eV') and as shown in direct (Γ - Γ) nature and become optically active. The density of states shows that Cs-6p, I-4p, and Pb-6p states contribute to the valence band maximum, whereas the main involvement conduction band minimum by Mg-5p and Cs-6p states in the CsPbI3-Pb1-xMgxSe system. Elastic properties designate the flexibility and softness of target materials. The computed elastic parameters further indicate that this hetero-structure material is stable under the doping concentration condition. Replacing the Pb2+ site with Mg2+ has red-shifted the maximum absorption edges and changed the optical characteristics to be anisotropic. Their ability of these two materials with their Mg2+ based mixed halide perovskite nature for optoelectronic applications.

Incorporation of hydroxyl groups and π-rich electron domains into g-C3N4 framework for boosted sacrificial agent-free photocatalytic H2O2 production

Photocatalytic synthesis of hydrogen peroxide (H2O2) based graphitic carbon nitride (g-C3N4) materials has garnered significant attention due to its green and sustainable attributes. In this study, g-C3N4 nanosheets enriched with π‑rich electron domains and hydroxyl groups were synthesized through the pyrolysis of urea-tartaric acid mixed solution, and subsequently utilized for efficient photocatalytic production of H2O2. The incorporation of π-rich electron domains induced a downward shift in the conduction band edge, which can significantly diminish the Coulombic interactions of singlet Frenkel excitons, thereby facilitating efficient photo-generated charge separation and accelerated charge migration. Simultaneously, the modification with hydroxyl groups in g-C3N4 network enhances water molecule adsorption, reducing side reactions and thereby increasing the efficiency of selective H2O2 generation. The integration of π-rich electron domains with hydroxyl groups in g-C3N4, along with a comprehensive understanding of their underlying mechanisms, provides valuable insights for the rational design and synthesis of highly active energy conversion catalytic materials.

A room-temperature ultrafast carrier dynamical study and thickness-dependent investigation of WTe2 thin films on a flexible PET substrate

In the current era of increasing demand for optoelectronic-based devices with ultra-rapid response, it is important to understand the processes associated with the relaxation dynamics of hot carriers and transient electrical properties of WTe2 material under photoexcitation of charge carriers. In this work, using femtosecond laser pump–probe spectroscopy at room temperature we performed the transient absorption measurement on sputtered deposited WTe2 thin films having four different thicknesses to study dynamics associated with the relaxation of their hot carriers. The relaxation dynamics of photoexcited charge carriers undergo three exponential decay components associated with electron–phonon thermalization in the conduction band and phonon-assisted electron–hole recombination between the electron and hole pocket. The thickness-dependent investigation of WTe2 thin films reveals that the electron–hole recombination process is more prominent in thicker films than in thinner films, supporting previously published theoretical and experimental conclusions. The Ultrafast study of WTe2 thin films suggests that it is a suitable material for future ultrafast optoelectronic-based device applications.

Structural and physical properties of the MAX phases RE2SX (RE = La ∼ Lu; X=B, C, N) via first-principles calculations

MAX phase layered compounds have high temperature stability, excellent mechanical properties, good thermal conductivity and electronic properties. In order to provide a certain theoretical basis for further experimental exploration of the MAX phase with rare-earth (RE) element, a detailed study of the RE2SX (RE = La∼Lu, X = B, C, N) MAX phase has been performed by using first-principles calculations. The study comprehensively examines the mechanical properties, elastic anisotropy, dynamical stability and thermal properties of the RE2SX phase, and the results demonstrate that 37 RE2SX phases satisfied the thermodynamical, mechanical and dynamical stabilities among the 45 compounds. The mechanical properties of the 37 stable phases were systematically analyzed, including bulk modulus, shear modulus, Young's modulus and hardness. Among these phases, La2SN, Ce2SB/N, Pr2SB/N, Nd2SB/N, Pm2SB, Sm2SB, Eu2SB, and Gd2SB were identified as exhibiting promising ductility potential. In the RE2SX carbides, the occupied states on the Fermi level of the RE2SC phase are very small, with the conduction band is mainly occupied by the valence electrons of the RE and S atoms, suggesting that these carbides exhibit notable electronic characteristics. These results can enhance our understanding of RE2SX phases and provide valuable guidance for future experimental research.

Localization and other properties of electronic states in a semiconductor revealed by their response to surface doping and band-bending potential

Using photoelectron spectroscopy (PES), we study InAs(001) and InAs(110) surfaces, doped with Te atoms to induce strong band-bending phenomena and a formation of two-dimensional electron gases (2DEGs). The band structure of the 2DEGs as well as the coexisting 3D bulk electronic structure are investigated. We discuss several schemes to estimate the band-bending potentials at surfaces by PES methods, appropriate in different situations, e.g. in the presence of a significant band tailing. We use the Schroedinger–Poisson scheme as well as the Thomas–Fermi method to model the band-bending potential profiles and the 2DEG band energies. For the InAs crystal we find that the valence bands investigated with PES closely follow the band-bending potential which evidences that valence electronic states are localized to within few nm. In contrast, the conduction band is entirely insensitive to the band-bending potential, evidencing that the extent of electronic states within this band is at least 103nm.

Fabrication of solar cells from polymer composite (3-Hexylthiophene-co-Thiophene) with Ag nanoparticles and study of electrical properties and efficiency

This study aims to prepare nano-polymer materials that contribute to improving the electrical properties and improving the properties and efficiency of solar cells. Also, the prepared materials are inexpensive compared to solar cells prepared from inorganic materials such as silicon and germanium. This study deals with the effect of a polymer layer containing pure polymer of 3-Hexylthiophene and Thiophenein combination with silver nanoparticles on the electrical properties relevant to solar cell applications. The polymer of 3-Hexylthiophene and Thiophene was prepared individually, then a polymer composite (3-Hexylthiophene-co-Thiophene) was made. after that then a Core-Shell of (3-hexylthiophene - CO-Thiophene) @ Ag Nanoparticles was made, after which two-layer and three-layer solar cells were made from the prepared samples. The polymers were manufactured using the additive polymerization method using chloroform (CHCl3) solvent and were subsequently characterized. The research focused on the electrical properties of the pure polymer (P3HT@Thio) doped with silver nanoparticles and its efficiency, with special attention to its application in solar cells. We found the best results in the two-layer structure. Current-voltage (I-V) measurements were conducted under illumination at room temperature with varying incident light intensities over a small area. Key parameters such as electrical conductivity, activation energy, open-circuit voltage (Voc), short-circuit current density (Jsc), maximum power point parameters (JP, VP), fill factor (FF), and power conversion efficiency (η) were calculated for all samples under standard laboratory conditions. The results demonstrate that the highest electrical conductivity (2.39x10⁻³ s.cm⁻¹) was achieved with the polymer blend of 70% P3HT-CO-30% PTH doped with 25% silver nanoparticles (Ag NPs). The activation energy, ranging from 0.1448 eV to 0.8537 eV, showed the lowest value at the same polymer blend, likely due to the proximity of the conduction and valence band levels induced by nanoparticle doping. Additionally, the efficiency of the solar cells was assessed, revealing significant improvements in device performance. The optimal efficiency, measured at 10.488%, was observed in the (PEDOT)/ (PCPM+Active Layer) structure. All relevant parameters, including Jsc, Voc, FF, and power conversion efficiency (PCE).

Hidden magnetism and split off flat bands in the insulator metal transition in VO2

Transition metal d-electron oxides with an odd number of electrons per unit cell are expected to form metals with partially occupied energy bands, but exhibit in fact a range of behaviors, being either insulators, or metals, or having insulator-metal transitions. Traditional explanations involved predominantly electron-electron interactions in fixed structural symmetry. The present work focuses instead on the role of symmetry breaking local structural motifs. Viewing the previously observed V-V dimerization in VO2 as a continuous knob, reveals in density functional calculations the splitting of an isolated flat band from the broad conduction band. This leads past a critical percent dimerization to the formation of the insulating phase while lowering the total energy. In VO2 this transition is found to have a rather low energy barrier approaching the thermal energy at room temperature, suggesting energy-efficient switching in neuromorphic computing. Interestingly, sufficient V-V dimerization suppresses magnetism, leading to the nonmagnetic insulating state, whereas magnetism appears when dimerization is reduced, forming a metallic state. This study opens the way to design novel functional quantum materials with symmetry breaking-induced flat bands.

Explored the potential of Rb2SeX6 (X=Cl, Br) double perovskites for energy harvesting devices: A DFT study

In this study, we employed Density Functional Theory (DFT) to comprehensively analyze the structural, mechanical, electronic, optical, and transport characteristics of Rb2SeX6 (X=Cl, Br) double perovskite halides. Our investigation aimed to assess the stability and suitability of these materials for energy harvesting devices. To evaluate material stability, we performed optimization and mechanical calculations. The computed bulk modulus indicated that the Rb2SeX6 (X=Cl, Br) compounds possess mechanical stability. Nevertheless, both compounds satisfied stability requirements for cubic structures, ensuring their potential utility. Using the modified Beck-Johnson approximation, we determined the indirect electronic band gaps to be within the range of 2.15 eV to 2.61 eV. These values indicate that the indirect band gaps of Rb2SeX6 (X=Cl, Br) compounds fall within the visible region due to the strong orbital coupling of the cations. Notably, the conduction band minimum mainly consists of Se-4p elements, while the valence band maximum predominantly comprises X-3p elements. Furthermore, the replacement of halogen atoms significantly influences the optical characteristics of the double perovskites. We observed that the complex dielectric function advocates the maximum electron transition and absorption efficiency when photon energy (eV) subjected on the Rb2SeX6 (X=Cl, Br) compounds. Further, considered the transport properties against temperature, chemical potential, and carriers’ concentrations. These findings emphasize the potential of Rb2SeX6 (X=Cl, Br) compounds double perovskites for energy harvesting applications. In conclusion, our study highlights the favorable properties and stability of Rb2SeX6 (X=Cl, Br) double perovskites, as revealed through DFT analysis. These materials exhibit desirable electronic and optical characteristics, making them promising candidates for energy harvesting devices.

1O2‐Mediated Selective Oxidation of 5‐hydroxymethylfurfural to 2,5‐diformylfuran by Ag/Ag3PO4 under Visible Light Irradiation

AbstractThe synthesis of 2,5‐diformylfuran (DFF) through photocatalytic oxidation of 5‐hydroxymethylfurfural (HMF) is an attractive approach. In this manuscript, a photocatalytic selective oxidation strategy for HMF was developed, using Ag/Ag3PO4 as the photocatalyst and O2 as the oxidizing agent. The prepared catalyst was characterized systematically by SEM, XRD, XPS, UV‐Vis, PL spectra, and so on. In contrast to previous photocatalytic oxidation strategies for HMF conversion, this catalytic system could efficiently generate 1O2 without other reactive oxygen species (ROS) under visible light irradiation. DFF would be obtained with about 90 % selectivity. Moreover, the exclusive formation of 1O2 was linked to the more positive conduction band potential (+0.90 eV) of Ag/Ag3PO4, confirmed by an array of characterization techniques. Additionally, the stability of the catalyst was assessed through cyclic testing and analyses including XRD, and XPS. Nonetheless, this catalytic system could potentially serve as a robust platform for various selective oxidation reactions in the future, due to its exclusive presence of 1O2 without the involvement of other ROS.

Two-Level regulation photocatalytic activity of Bi2WO6/COFs with ligand engineering and piezoelectric field for Highly-Efficient degradation of antibiotics

Covalent organic frameworks (COFs) have attracted significant attention in photocatalytic water purification due to their structural designability and sufficiently negative conduction band edges. However, the limited oxidation capacity of single COFs and the low utilization rate of photogenerated carriers result in suboptimal catalytic activity. To address these challenges, we propose a two-level regulation strategy that involves ligand engineering and the introduction of a piezoelectric field to enhance the photocatalytic performance of COF-based photocatalysts. In this study, we combined the piezoelectric material Bi2WO6 with COFs modified with different ligands to design a series of Bi2WO6/R-COFs (R=H, F, CH3O) heterojunctions. Modifying COFs with –OCH3 functional group tuned the local electron distribution, thereby remarkably improving photogenerated electrons transfer rate constant. Besides, the incorporation of Bi2WO6 generated a piezoelectric field under ultrasound, which provides a strong driving force for photocatalytic. Meanwhile, the construction of the heterojunctions offered multi-channel for the generation of reactive oxygen species. As a result, the photocatalytic degradation rate of Bi2WO6/CH3O-COFs reached 93.5 % toward sulfamethoxazole within 48 min under ultrasound-coupled light irradiation, which is nearly three times higher than Bi2WO6/H-COFs. Furthermore, Bi2WO6/CH3O-COFs demonstrated superior degradation performance for other pollutants, including p-chlorophenol, bisphenol A, tetracycline, and phenol, with degradation efficiencies of 99.0 %, 98.4 %, 93.5 % and 88.1 %, respectively. This work proposes a two-level modulation strategy that significantly enhances the antibiotic degradation performance of COF-based catalysts, offering a new perspective for the design of photocatalysts for environmental remediation.

A review of the optically and thermally stimulated luminescence properties of aluminosilicates

This paper reviews the main literature describing models for thermoluminescence (TL), optically stimulated luminescence (OSL) and radiophotoluminescence (RPL) in aluminosilicate materials, namely natural feldspar minerals and synthetic glasses. The work examines the different models proposed to explain the various luminescence phenomena and compares them with each other. The models include thermally and optically stimulated excited-state tunneling, band-tail state hopping, and ionization and transportation through the band-tail states and/or the conduction band. Temperature and stimulation wavelength are critical parameters, with one model or another dominating over different temperature and/or wavelength ranges. Some recommendations for future research are noted.

Coupling monoclinic Pb2(CrO4)O with Mn3O4 quantum dots as oxygen vacancies-rich S-scheme photocatalysts for visible-light-driven photocatalytic CO2 reduction with H2O

Simulating natural photosynthesis to convert CO2 and H2O into fuels achieving overall reaction is a promising solution for addressing environmental problems and energy crises. Constructing an S-scheme catalyst of two or more catalytic sites with rapid electron transfer and strong redox capability may be an effective strategy for coupling photocatalytic CO2 reduction and H2O oxidation. Here, an oxygen vacancies-rich S-scheme semiconductor photocatalyst composed of monoclinic lead chromate oxide (Pb2(CrO4)O) coupled with Mn3O4 quantum dots (QDs) (Pb2(CrO4)O@Mn3O4QDs) are synthesized and tested for photoconversion of CO2 with H2O under visible light. Through the integration of Pb2(CrO4)O with Mn3O4QDs, the photocatalytic C1-evolution rate on Pb2(CrO4)O@Mn3O4QDs is radically increased by 6.0 and 8.1 times, which is much faster than that of pristine Pb2(CrO4)O and Mn3O4. The origin of the greatly raised activity is revealed by advanced characterizations, and in situ X-ray photoelectron spectroscopy (XPS) confirms the electron transport pathway in Pb2(CrO4)O@Mn3O4QDs with light illumination, unveiling the efficient spatial separation/transfer of charge carriers in oxygen vacancies-rich Pb2(CrO4)O@Mn3O4QDs S-scheme heterojunction. Consequently, powerful photoelectrons and holes accumulate in the Mn3O4 conduction band and Pb2(CrO4)O valence band, respectively, exhibiting prolonged long lifetimes and facilitating their involvement in CO2 photoreduction and H2O photooxidation through altering the interfacial charge dynamics.

Biomimetic (Co, Ni, W)OxNy/WO3 photoelectrocatalyst for robust seawater oxidation

As an intriguing strategy for massive hydrogen production, photoelectrochemical (PEC) seawater splitting compels the anode to be highly hypochlorite-resistant. Inspired by algae, we designed a robust photoelectrocatalyst that WO3 nanorods (NRs) are covered by N/W co-doped (Co, Ni, W)OxNy nanosheets (NSs). The NSs expose (111) faces and are decorated by (Co, Ni)WO4 nanoparticles. DFT calculations reveal that Co and Ni atoms on the (111) surface of N/W co-doped NSs are more likely to adsorb OH-, while W atoms are more favorable to adsorb Cl-. Secondly, the lattice distortion and multi-crystal phases of NSs are triggered by doped W atoms, and the evacuation of 5d electrons makes W atoms as donor centers, leading to enhanced catalytic activity of CoNi atoms and corrosion resistance to Cl-. Furthermore, the N atoms expand the valence band of CoNiOx and elevate the conduction band of (Co, Ni)WO4, facilitating more electrons to participate in PEC reaction and the realization of seawater full-splitting. Resultantly, the N/W co-doped (Co, Ni, W)OxNy/WO3 hetero-NRs (HNRs) demonstrate a PEC current density about 0.35 mA/cm2 at 1.23 VRHE with durability over 100 hours in seawater. This work provides a practical strategy towards the durable PEC anode for seawater splitting.

Exploring the theoretical potential of tungsten oxide (WOx) as a universal electron transport layer (ETL) for various perovskite solar cells through interfacial energy band alignment modulation

Perovskite solar cells (PSCs) play a pivotal role in advancing renewable energy to achieve United Nation's Sustainable Development Goal 7 (SDG 7), which aims to ensure universal access to affordable, sustainable, reliable and modern energy services. Aiming to enhance the performance of PSCs by replacing the typically used electron transport layers (ETLs: TiO2, SnO2, ZnO etc.), we theoretically investigated the viability of tungsten oxide (WOX) as a promising ETL for PSCs. Moreover, the effect of altering the energy levels of WOX on cell performance has also been analyzed through simulation. Initially, 12 (twelve) PSC structures having the combination of different perovskite (PSK: CsPbBr3, CsPbI3, FAPbBr3, FAPbI3) absorber layers with different organic hole transport layers (HTLs: Spiro-OMeTAD, P3HT, PEDOT:PSS) and a fixed ETL of WOX were optimized numerically for comparing their performance. As CsPbBr3-based PSCs showed the best performance, further simulations were performed by varying some WOX/CsPbBr3 interface properties such as interface defect density, conduction band offset (CBO) between WOX and CsPbBr3, energy bandgap (Eg) of WOX etc. Finally, the best-performed PSCs were found for the Eg = 3.5 eV of WOX and the CBO of - 0.5 eV confirming the conduction band minimum (CBM) of WOX is lower than that of CsPbBr3 by 0.5 eV. A properly chosen WOX layer enhanced the efficiency of CsPbBr3-based PSCs up to 14.65 %, 14.52 % and 16.09 %, aproaching the Shockley-Queisser (S-Q) limit (16.37% for CsPbBr3-based solar cell) from the initial values of 11.39 %, 11.27 %, and 12.49 %, respectively. This study ensures WOX is a promising ETL for which a proper PSC structure having a suitable PSK and an HTL can improve cell performance. Moreover, the importance of modifying energy levels of ETL material in enhancing the performance of PSCs is explored. As a result, this study opens a path for the researchers to develop WOX having suitable CBM and Eg, so that it can be well-suited with a properly matched PSK material resulting in enhanced cell performance.

Fabrication of a novel microflower BiOCl composite incorporated with rosemary powder for enhanced oxygen vacancies and visible-light photocatalytic efficiency

Incorporating metallic or nonmetallic compounds is a promising method for enhancing the oxygen vacancies (OVs), charge transport, and visible light absorption of a bismuth oxychloride (BiOCl) semiconductor. This research aims to improve the properties of BiOCl by incorporating rosemary powder (RPC). BiOCl photocatalysts with enhanced OVs were synthesized through the addition of 1–4 wt% of RPC using a one-pot solvothermal process. The addition of 3 % RPC resulted in the formation of very small particles on the BiOCl lamellar structures, which were aligned with the (002) plane of carbon quantum dots (CQDs). The uniformly distributed CQDs transformed the BiOCl microstructure from a two-dimensional lamellar structure to a three-dimensional floral structure, leading to an increased surface area and pore volume. The incorporation of RPC enhanced the visible light absorption capacity of BiOCl. The carbon atoms in RPC readily attach to oxygen atoms in the Bi-O bond, disrupting the Bi-O lattice bond and forming OVs. The addition of RPC contributed to a higher number of OVs, which impacted both the energy difference between the valence and conduction bands and their locations. This resulted in better charge transfer and enhanced active species formation. The 3 %-RPC-BOC photocatalyst had the highest efficiency, achieving a 98 % degradation of rhodamine B (RhB) and a 45 % removal of organic carbon within 48 min under visible light. This composite also had excellent stability and reusability, as its crystal structure remained unaltered even after conducting 7 cycles. The primary active species of 3 %-RPC-BOC system is the superoxide radical (·O2-), while the hydroxyl radical (·OH) and hole (h+) operate as minor active species. Additionally, the 3 %-RPC-BOC achieved a high tetracycline (TC) removal rate of 82.1 %, which is 2.21 times higher than that of pure BiOCl.

In-plane anisotropic dispersion property and second-harmonic generation of violet phosphorus with two-dimensional nano-interlocking structure

The unique one-dimensional chain structure of violet phosphorus provides an ideal platform for the study of second-order nonlinear optical properties. This also offers more possibilities for the further development of novel two-dimensional layered nanomaterials in the frequency domain. The research suggest that the highest occupied molecular orbital of monolayer phosphorene is characterized by a small effective mass and high hole mobility, while the lowest unoccupied molecular orbital exhibits opposite properties. This may be attributed to increased lattice scattering or electron-electron interactions in the conduction band. Monolayer violet phosphorus exhibits strong absorption capabilities in the near-ultraviolet light range, which can be utilized in UV spectroscopy technology for detecting harmful substances in water and air. Besides, its second harmonic generation response is also very strong within the visible light spectrum, and this response significantly varies with changes in angle. This provides theoretical guidance for optimizing the different stacking directions and heterojunction structures of violet phosphorus, more importantly, the sensitivity and directional selectivity of sensors can be improved. The work not only deepens the understanding of the electro-optical performance of violet phosphorus materials but also lays a theoretical foundation and guidance for the design and application of devices based on violet phosphorus.