Cell Efficiency Research Articles

Submicron-scale Au-decorated TiO2 mesoporous spheres for enhanced photon harvesting in DSSCs through near-field enhancement, light scattering, and dye loading

Light harvesting materials are crucial for capturing the sunlight in a device such as a solar cell for better efficiency. In this study, we developed high surface area, submicron-sized TiO2 spheres (MTS) incorporated with anisotropic Au nanoparticles (Au_MTS) to create highly light-absorbing photoanodes for enhanced dye-sensitized solar cell (DSSC) efficiency. The high surface area of MTS (∼125 m2/g) allows for increased dye-loading, while their submicron size (150–300 nm) provides superior light-scattering capabilities for significantly enhancing the photoanode’s light absorption. Furthermore, incorporating of anisotropic Au nanoparticles enables broadband surface plasmon resonance (SPR) coupling, synergistically boosting photon harvesting in the Au_MTS photoanodes. The interconnected tiny TiO2 nanoparticle network in MTS supports charge carrier generation and transport, providing ample sites for dye adsorption and efficient electron pathways. Au_MTS with varying amounts of Au nanoparticles synthesized by a greener microwave-assisted synthesis method and DSSC devices were fabricated and compared with devices made from pristine MTS and P25 nanoparticles. The optimal Au_MTS device, containing ∼1.3 wt% Au nanoparticles, achieved a maximum power conversion efficiency (PCE) of ∼7.7%, representing improvements of ∼40% and ∼60% over pristine MTS (PCE of ∼5.2%) and P25 nanoparticles (PCE of ∼4.71%), respectively. Overall, this work demonstrates the effectiveness of plasmonic mesoporous photoanodes in enhancing DSSC performance through improved photo response, light scattering, and dye loading.

Dahlia ball shape bimetallic phosphide-tungsten phosphide composite for anion-exchange membrane water electrolysis

Revolutionizing Water Splitting: Introducing a Breakthrough Single Heterostructure Catalyst for Highly Efficient Hydrogen and Oxygen Evolution Reactions. In this study, we present an innovative method for water splitting that introduces a remarkable single heterostructure catalyst capable of efficiently catalyzing both the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER). Our research utilizes a highly effective hydrothermal synthesis technique to create a unique nanosphere composed of iron cobalt phosphide and tungsten phosphide (FCPWP). This FCPWP nanosphere exhibits finely tuned electronic structures and incorporates multiple active sites, resulting in significantly reduced overpotentials. When operating at current densities of 50 and 100 mA cm−2, the HER overpotentials are as low as 220 mV and 280 mV, respectively, while the OER overpotentials are only 270 mV and 350 mV. By employing the FCPWP nanosphere in a two-electrode electrolyzer configuration, we achieve exceptional results with minimal power requirements. At an operating current density of 10 mA cm−2, the electrolyzer functions at an impressively low voltage of 1.44 V, and at 1.85 V, it attains a high current density of 425 mA cm−2, showcasing an outstanding cell efficiency of 71.63% in an anion exchange membrane electrolyzer. These experimental findings are further supported by computational study. The FCPWP nanosphere emerges as an extraordinary electrocatalyst with dual-functionality for water splitting, offering great promise in the efficient production of hydrogen through electrochemical means. Our research not only introduces a fresh perspective but also paves the way for significant advancements in renewable energy technologies.

Buried interface management for FAPbI3-based perovskite solar cells via multifunctional benzothiadiazole derivatives

Attaining high efficiency in perovskite solar cells (PSCs) often necessitates effective interfacial passivation, which poses challenges, especially concerning the buried interface due to the dissolution of passivation agents during perovskite deposition. In this work, we report a multifunctional modification strategy by introducing the variations of benzothiadiazole (BTD) derivatives to function as interface-modified layers in PSCs. This buried interface modification mitigates oxygen vacancies on the SnO2 surface and fine-tunes the energy level of the electron transport layer, resulting in an improved alignment with the FAPbI3 layer. Furthermore, the introduced BTD derivatives led to the improved crystallinity of FAPbI3 films as well as suppressed the non-radiative recombination losses through passivating the interfacial defects. Consequently, a device with modified SnO2 exhibited an enhanced power conversion efficiency (PCE) of 25.04% along with an improved long-term device stability.

The Impact of Substrate Temperature on the Adhesion Strength of Electroplated Copper on an Al-Doped ZnO/Si System.

This research, which involved a comprehensive methodology, including depositing electroplated copper on a copper seed layer and Al-doped ZnO (AZO) thin films on textured silicon substrates using DC magnetron sputtering with varying substrate heating, has yielded significant findings. The study thoroughly investigated the effects of substrate temperature (Ts) on copper adhesion strength and morphology using the peel force test and electron microscopy. The peel force test was conducted at angles of 90°, 135°, and 180°. The average adhesion strength was about 0.2 N/mm for the samples without substrate heating. For the samples with substrate heating at 100 °C, the average peeling force of the electroplated copper film was about 1 N/mm. The average peeling force increased to 1.5 N/mm as the substrate heating temperature increased to 200 °C. The surface roughness increases as the annealing temperature of the Cu/AZO/Si sample increases. These findings not only provide a reliable and robust method for applying AZO transparent conductive films onto silicon solar cells but also underscore its potential to significantly enhance the efficiency and durability of solar cells significantly, thereby instilling confidence in the field of solar cell technology.

Enhancing light trapping for improved efficiency of perovskite solar cells: design and analysis

Abstract A hybrid organic-inorganic perovskite solar cells (PSCs) is explored for its potential to achieve high-efficiency and cost-effective solar energy conversion, especially through improved light management. In this paper, COMSOL Multiphysics is utilized to explore PSCs with light trapping nanostructures which will enhance the optical and electrical properties. A nanometer-scale concave structure is proposed in this paper to direct and capture light. This configuration is compared to a planar structure to see how it affect PSCs optoelectronic performance. Electrical simulations showed that concave nanostructured PSCs increase carrier generation and collect more carriers. The short-circuit current rose from 3.91 mA for the planar structure to 4.95 mA for the concave structure. Power conversion efficiency for concave PSCs increased 11% compared to the planar construction after choosing optimal height of concave structure. Thus, the performance investigation by combined optical and electrical analysis of nanostructures shows that it has the ability to build high-efficiency PSCs with light-trapping approach.

Enhancing dye-sensitized solar cells efficiency through organic dyes-sensitized holmium-doped TiO2/SnO2 nanocomposites blended with P3HT

The pursuit of sustainable energy solutions has spurred innovation in photovoltaic technology, with dye-sensitized solar cells (DSSCs) emerging as promising contenders. This study presents a novel approach leveraging holmium-doped TiO2/SnO2 nanocomposites sensitized with organic dyes, Arsenazo-III, carminic acid, and dithizone, blended with poly (3-hexylthiophene) (P3HT). Through meticulous characterization and analysis, key parameters including short-circuit current density (Jsc), open-circuit voltage (Voc), fill factor (FF), and overall percent efficiency (%) were scrutinized to evaluate photovoltaic performance comprehensively. Absorption spectra analysis facilitated the calculation of band gaps, revealing a significant reduction from 3.10 eV in pure Titania (TiO2) nanoparticles to 2.72 eV upon doping with Holmium and coupling with SnO2. Notably, Arsenazo-III dye-sensitized holmium-doped TiO2/SnO2 nanocomposites exhibited highest power conversion efficiency, achieving a promising efficiency of 2.10 %, which marked a significant improvement over the reference device (0.82 %). This improvement is attributed to the synergistic effects of holmium dopant incorporation and SnO2 interaction, enhancing light responsiveness. The findings not only validate the efficacy of nanohybrid assemblies but also contribute valuable insights to solar cell technology advancement.

A Novel Upside-Down Thermal Annealing Method Toward High-Quality Active Layers Enables Organic Solar Cells with Efficiency Approaching 20.

The emerging non-fullerene acceptors with low voltage losses have pushed the power conversion efficiency of organic solar cells (OSCs) to ≈20% with auxiliary morphology optimization. Thermal annealing (TA), as the most widely adopted post-treatment method, has been playing an essential role in realizing the potential of various material systems. However, the procedure of TA, i.e., the way that TA is performed, is almost identical among thousands of OSC papers since ≈30 years ago other than changes in temperature and annealing time. Herein, a reverse thermal annealing (RTA) technique is developed, which can enhance the dielectric constant of active layer film, thereby producing a smaller Coulomb capture radius (14.93 nm), meanwhile, forming a moderate nano-scale phase aggregation and a more favorable face-on molecular stacking orientation. Thus, this method can reduce the decline in open circuit voltage of the conventional TA method by achieving decreased radiative (0.334 eV) and non-radiative (0.215 eV) recombination loss. The power conversion efficiency of the RTA PM6:L8-BO-X device increases to 19.91% (certified 19.42%) compared to the TA device (18.98%). It is shown that this method exhibits a superb universality in 4 other material systems, revealing its dramatic potential to be employed in a wide range of OSCs.

Machine Learning Approaches for Predicting Power Conversion Efficiency in Organic Solar Cells: A Comprehensive Review

Organic solar cells (OSCs), renowned for their lightweight, cost efficiency, and adaptability nature, stand out as a promising option for developing renewable energy. Improving the power conversion efficiency (PCE) of OSCs is essential, and researchers are delving into novel materials to achieve this. Traditional approaches are often laborious and costly, highlighting the need for predictive modeling. Machine learning (ML), especially via quantitative structure–property relationship (QSPR) models, is streamlining material development, with a goal to exceed a 20% PCE. In this review, the application of ML in OSCs is explored, and recent studies utilizing ML approaches for PCE prediction are reviewed, encompassing empirical functions, ML algorithms, self‐devised ML frameworks, and the combination with automated experimental technologies. First, the benefits of ML in predicting PCE for OSCs are addressed. Second, the development of high‐efficiency predictive models for both fullerene and nonfullerene acceptors is delved into. The impact of various ML algorithm models on PCE prediction is then assessed, taking into account the construction of predictive models. Moreover, the quality of databases and the selection of descriptors are considered. Databases and descriptors based on experimental studies are further categorized. Finally, prospects for the future development of OSCs are proposed.

Achieving 19.72% Efficiency in Ternary Organic Solar Cells through Electrostatic Potential‐Driven Morphology Control

AbstractThe ternary strategy has proven effective in enhancing the performance of organic solar cells (OSCs), yet identifying the optimal third component remains a challenge due to the lack of theoretical frameworks for predicting its impact based on molecular structure. This study addresses this challenge by proposing quantitative parameters derived from molecular surface electrostatic potential (ESP) as criteria for selecting ternary components. The asymmetric acceptor BTP‐OS, which exhibits a lower total average ESP and larger molecular polarization index relative to the host acceptor, is introduced into the PM6:L8‐BO system. This incorporation led to weakened ESP‐induced intermolecular interactions and reduce miscibility with donor polymer, resulting in an optimized multi‐scale morphology of the ternary blend. Consequently, the ternary device achieved an efficiency of 19.72%, one of the highest values for PM6:L8‐BO‐based ternary devices, with enhanced exciton dissociation and charge collection, lower energy disorder, and minimized non‐radiative energy losses. Comparable efficiency improvements are also verified in PM6:BTP‐eC9 and D18:N3 systems, demonstrating the broad applicability of the proposed approach. This study not only provides a practical and effective principle for selecting ternary components but also establishes a broader framework for optimizing ternary OSCs, potentially advancing the development of more efficient OSCs across diverse material systems.

Mechanochemical synthesis and characterization of poly[(aniline-co-N-(4-sulfophenyl) aniline] nanofibers and its nanocomposite with titanium dioxide nanoparticles and study of their efficiency in hybrid solar cell

The advantages of polyaniline for application in new generation solar cells include its cost-effectiveness, environmentally friendly synthesis, remarkable stability, and the ability to modify the bandgap through the synthesis of its nanocomposites. But a challenge for its nanostructures is the limited solubility in non-toxic solvents, including water, which limits their processability in coating techniques. We overcame this challenge by synthesizing its copolymer with diphenylamine-4-sulfonate and its nanocomposite with titanium dioxide nanoparticles (TiO2NPs). So through a solid-state and template-free technique and using sodium diphenylamine-4-sulfonate, aniline hydrochloride salt, TiO2NPs, and FeCl3∙6 H2O as an oxidant, poly(N-(sulfophenyl)aniline) nanoflowers (PSANFLs), poly [(aniline-co-N-(4-sulfophenyl) aniline] nanofibers (PAPSANFs), poly(N-(sulfophenyl)aniline) nanofibers/titanium dioxide nanoparticles (PSANFs/TiO2NPs), and poly (aniline-co-N-(4-sulfophenyl)aniline nanofibers/titanium dioxide nanoparticles (PAPSANFs/TiO2NPs) were synthesized. Characterization of the synthesized samples was carried out through field emission scanning electron microscopy (FE-SEM), Fourier-transform infrared spectra, ultraviolet-visible spectra (UV-Vis), cyclic voltammetry (CV), and elemental analysis (CHNS). The FE-SEM images clearly illustrate that the synthesized samples are of nanoscale dimensions. The band gap values of 2.23 eV for PSANFs/TiO2NPs and 1.96 eV for PAPSANFs/TiO2NPs nanocomposites were determined through electrochemical calculations based on cyclic voltammetry curves, showcasing the complementary properties of n and p semiconductors. Using doctor blade method to prepare films from synthesized materials and the architectural pattern of ITO│TiO2NPs│semiconductor sample│Al, all hybrid solar cells are fabricated. The I-V characteristics and power conversion efficiency (PCE) of the samples were examined and discussed. The PCE values for the four samples were found to be in the range of 0.20–0.82 %.

Two-dimensional Ruddlesden-Popper perovskite solar cells with an efficiency exceeding 19 % by inserting a self-assembled monolayer

Two-dimensional Ruddlesden-Popper (2DRP) phase perovskites have excellent long-term environmental and structure stability. However, the efficiency of 2DRP perovskite solar cells (PSCs) still lags seriously behind 3D counterparts due to the large exciton binding energy between the large-volume organic spacer and the inorganic plate compared to their 3D analogs. Here, a thin layer of self-assembled monolayer material (2-(3,6-dibromo-9H-carbazol-9-yl)ethyl)phosphonic acid (2PACz-Br) is employed between poly (3,4-ethylene dioxythiophene): poly(styrene sulfonate) (PEDOT: PSS) and β-guanidinopropanoic acid (β-GUA)-based perovskite film (β-GUA)2(FA)4Pb5I16 for efficient and stable 2DRP-based PSCs. The 2PACz-Br-based 2DRP perovskite films show superior crystallinity and quality compared with the control perovskite films. The defect density in 2PACz-Br-based perovskite films is reduced, and the non-radiative recombination is further suppressed. The experimental results show that introducing 2PACz-Br can effectively promote the matched energy levels between the perovskite thin film and the charge-carrier transport layer. Benefiting from the conducive collection and transmission of charge carriers, (β-GUA)2(FA)4Pb5I16 (n = 5)-based PSCs can realize an outstanding power conversion efficiency of 19.13 %, much higher than that of devices without 2PACz-Br modification (17.70 %). Moreover, 2PACz-Br-based 2DRP PSCs show better stability than the control devices. Our work paves the way to efficient and stable 2DRP-based PSCs by inserting a multifunctional self-assembled monolayer.

Study of Aluminium, Gallium and Gallium Boron as P-Type Dopants for New-Generation n+np+ Solar Cells

Silicon n-type n+np+ solar cells offer many advantages over conventional n+pp+ cells, including better resistance to light-induced degradation and higher conversion efficiency potential. However, the formation of the p+ emitter in n+np+ cells requires high diffusion temperatures and the use of alternative boron dopants is necessary to overcome the limitations of conventional processes. This study explored aluminium, gallium and gallium/boron co-doping as p-type dopants for the fabrication of thin (140 µm) n+np+ solar cells. The results showed that aluminium is not suitable for the formation of the p+ emitter due to its low solid solubility in silicon and its high segregation towards silicon oxide. Gallium required high diffusion temperatures and suffered from a degradation of the concentration profile in later stages of the manufacturing process, leading to poor performing solar cells. Gallium/boron co-doping has proved to be a promising alternative to boron. Thin n+np+ solar cells doped with GaB achieved a maximum conversion efficiency of 13.7%, slightly lower than that of boron-doped cells (14.9%). Optimisation of the GaB diffusion process and surface passivation could further improve the performance of these cells. This study demonstrates the potential of gallium/boron co-doping for the manufacture of new-generation thin n+np+ solar cells. Further research is needed to fully exploit the advantages of this technology and contribute to improving the efficiency and cost of silicon solar cells.

Anti-Reflection Property of SiO2 Composite Films for Solar Cell

In this study, anti-reflection property of SiO2 based composite films were investigated. For this purpose, SiO2/TiO2, SiO2/ZnO and SiO2/TiO2/ZnO composite films were prepared using a sol-gel technique and coated on glass slides. Polyethylene glycol (PEG) with molecular weight of 1500 g/mol was inserted into the SiO2 composite film as a porogen to decrease the refractive index and improve the anti-reflection property of the as-prepared film. The SiO2 films with pore structures were successfully obtained. The PEG modified SiO2/ZnO (SiO2/PEG/ZnO) film provided a water contact angle close to the water contact angle of a superhydrophilic surface. In addition, the SiO2/PEG/ZnO film exhibited the highest average transmittance of 92.7% higher than that of the uncoated glass slide. The photovoltaic conversion efficiency of the solar cell coated with the SiO2/PEG/ZnO film was very close to that of the solar cell without the film coating. Hence, the results exhibited that the SiO2/PEG/ZnO film with anti-reflection and photovoltaic conversion efficiency has a potential application on solar cells.

Exposing graphene oxide’s function in enhancing dye sensitized solar cell efficiency

This study aims to explore the potential for increasing the efficiency of the Dye sensitized solar cells through the incorporation of graphene oxide into the titanium dioxide matrix. The presence of defects was observed by Raman spectra. The structural properties and crystallite size of TiO2, GO, and GO/TiO2 composite were investigated using X-ray diffraction analysis, whereas the changes in morphology of graphene oxide and GO/TiO2 were assessed by Field Emission Scanning Electron Microscopy. The presence of functional groups were analyzed by Fourier Transform Infrared Spectroscopy. UV-Visible spectroscopy revealed a reduction in optical bandgap from 3.25 eV for TiO2 to 2.89 eV for GO/TiO2 and optical conductivity were observed increasing from 5.49 × 107 S/cm to 1.19 × 108 S/cm. The efficiency of the fabricated DSSCs was determined through I-V measurement, which showed that the addition of 0.2 wt% of graphene oxide in TiO2 significantly increased the short-circuit current from 0.38 milliampere to 0.75 milliampere, fill factor from 0.71 to 0.82, resulting in a substantial efficiency improvement from 3.99% to 9.11%.

Self-Sacrificed Additive in Preparing PbI2 Film Enables the Oriented Growth of Perovskite Crystals for Improved Solar Cell Performance.

Due to the limitation of the diffusion kinetics of organic amine salts on the PbI2 layer in the two-step method, prepared perovskite particles are small in size, have many defects, and are randomly oriented, and the cell efficiency and stability are difficult to guarantee due to PbI2 residues. Here, we added a volatile additive, N,N,N',N'-tetramethylethylenediamine (TMEDA), to the PbI2 precursor solution and formed preaggregated atomic clusters with PbI2 through TMEDA, which reduced the Gibbs free energy of nucleation to obtain a porous PbI2 layer, and finally obtained a perovskite film with large particles, few defects, ideal crystal plane orientation, and no additive residues. The results show that the photoelectric conversion efficiency of the optimized device is increased by 1.68% (from 21.68% to 23.36%), and the unpackaged optimized device still maintains the maximum efficiency of 77% after being placed in the air for 1200 h. This study provides an effective way to fabricate efficient and stable perovskite solar cells by promoting the nucleation-induced crystallization orientation by volatile additives.

Lattice Dynamics of Cu2ZnSn(S x ,Se1-x )4 Kesterite Thin-Film Solar Cells Studied by Nuclear Inelastic Scattering.

Phonons play a crucial role in thermalization and non-radiative recombination losses in semiconductors, impacting the power conversion efficiency of solar cells. To shed light on the lattice dynamics in Cu2ZnSn(S x ,Se1-x )4 (CZTSSe) thin-film solar cells and validate the extensive number of theoretical studies, we determine the 119Sn-partial phonon density of states (Sn-PDOS) by nuclear inelastic X-ray scattering. CZTSSe-based devices, one with near-stoichiometric and two with off-stoichiometric compositions, are investigated, and the results are correlated with the corresponding power conversion efficiencies (PCEs) of 3.2, 7.6, and 10.6%, respectively. Compared to the near-stoichiometric cell, the main Sn-PDOS peak of the off-stoichiometric cells broadens and slightly shifts to higher energy; this effect is correlated with the type and concentration of the characteristic defects in the studied samples. Furthermore, the Sn-PDOS of the 10.6% device is also obtained under operando (maximum power point) and open-circuit conditions. A comparison of the Sn-PDOS before and after the operando measurements suggests structural changes, likely due to the formation of metastable defects. In agreement with the theoretical studies, the Sn-PDOS of the CZTSSe absorber shows additional peaks compared to CZTSe attributed to coupling of Sn to the vibrations of Se and S atoms. This work paves the way for a further understanding of the lattice dynamics and subsequent enhancement of the PCEs of thin-film solar cells as well as other applied materials and devices containing elements that are Mössbauer-active and hence suitable for nuclear inelastic scattering.

Engineering Spacer Conjugation for Efficient and Stable 2D/3D Perovskite Solar Cells and Modules

Incorporating 2D perovskite in 3D perovskite absorber holds great potential to improve the stability and efficiency of perovskite solar cells (PSCs). However, the bulky‐cation‐based 2D structures often exhibit poor charge transport and are prone to formation of charge‐extraction barrier that impedes efficient device operation. We address these issues by introducing aromatic spacers with enhanced molecular conjugation. Among our tested aromatic spacers, the pyrenylbutanamine (PyBA) spacer was shown to endow 2D perovskites with superior charge transport properties and efficient charge extraction from the bulk perovskite in 2D/3D PSCs, due to the highest degree of conjugation. As a result, we achieved a power conversion efficiency of up to 25.3% in a 0.16‐cm2 single cell and 21.0% in a 24.8‐cm2 module. Moreover, the incorporated PyBA substantially raised the resistance of 2D/3D PSCs against moisture and ion migration, resulting in enhanced environmental, thermal, and operational stability. Notably, the PyBA‐based devices retained over 90% of their initial efficiency after 2000 hours at 25 ℃ and 80% relative humidity, or 1000 hours at 85 ℃ and 85% humidity, or 3000 hours of operation under continuous 1‐Sun illumination at 40 ℃, showcasing their enhanced stability compared to previously reported 2D/3D PSCs.

Engineering Spacer Conjugation for Efficient and Stable 2D/3D Perovskite Solar Cells and Modules.

Incorporating 2D perovskite in 3D perovskite absorber holds great potential to improve the stability and efficiency of perovskite solar cells (PSCs). However, the bulky-cation-based 2D structures often exhibit poor charge transport and are prone to formation of charge-extraction barrier that impedes efficient device operation. We address these issues by introducing aromatic spacers with enhanced molecular conjugation. Among our tested aromatic spacers, the pyrenylbutanamine (PyBA) spacer was shown to endow 2D perovskites with superior charge transport properties and efficient charge extraction from the bulk perovskite in 2D/3D PSCs, due to the highest degree of conjugation. As a result, we achieved a power conversion efficiency of up to 25.3% in a 0.16-cm2 single cell and 21.0% in a 24.8-cm2 module. Moreover, the incorporated PyBA substantially raised the resistance of 2D/3D PSCs against moisture and ion migration, resulting in enhanced environmental, thermal, and operational stability. Notably, the PyBA-based devices retained over 90% of their initial efficiency after 2000 hours at 25 ℃ and 80% relative humidity, or 1000 hours at 85 ℃ and 85% humidity, or 3000 hours of operation under continuous 1-Sun illumination at 40 ℃, showcasing their enhanced stability compared to previously reported 2D/3D PSCs.

3D/2D lead-free halide perovskite CsSnBr3/MoX (X = Se2, SSe, S2) heterostructures for high-efficiency solar cell: Interface engineering strategies and transition of band alignments

The rapid progress in the fabrication of van der Waals (vdW) heterostructures based on perovskite has significantly advanced the fields of optoelectronics and solar cells by integrating the exceptional properties of different materials. Overall, perovskite-based vdW heterostructures display unique functional characteristics due to their varied type-I, type-II, and type-III energy band configurations. However, it is a challenge to achieve flexible regulation of band edge alignment in heterostructures for different applications. Using first-principles density functional theory, we systematically study the electronic and optical properties of vdW heterostructures system consisting of three-dimensional lead-free all-inorganic halide perovskite materials CsSnBr3 and MoX (X = Se2, SSe, S2). The research results show that in the CsSnBr3/MoX vdW heterostructures, type I, II, and III transitions of band arrangements are achieved through interface engineering strategy to adapt to different applications. Meanwhile, by calculating the light absorption efficiency of the constructed 3D/2D vdW heterostructures, it was found that the interface effect enhances the optical absorption range and intensity of the perovskite-based heterostructures. The theoretically estimated power conversion efficiency (PCE) of the heterostructure thin-film solar cell reaches 21.4 %. The results of our research indicate that the controllable band alignment of CsSnBr3/MoX heterostructures has significant potential for future applications in optoelectronics.

Understanding the optoelectronic and vibrational properties of MB[formula omitted]O[formula omitted], using density functional theory, where M = Yb or Ce

This work aims to use density functional theory (DFT) and density functional perturbation theory (DFPT) to study the structure, optoelectronics, phonon dispersion and energetic stability of two new tetraborates, MB4O7, where M = Yb or Ce. The estimated values of the band gap energy (Eg) and power conversion efficiency (PCE) for the systems were calculated. The Shockley-Queisser was also taken into account to measure the maximum theoretical efficiency of a photovoltaic source cell based on a p-n union. The estimated average gap energy values for the YbB4O7 and CeB4O7 systems, calculated using the GGA-PBE, HSE06, and GGA+U functionals, were 3.64 eV and 0.97 eV, respectively. The average PCEs calculated for the YbB4O7 and CeB4O7 systems were 11.28% and 25.66%, respectively. The PCE and energy stability suggest that CeB4O7 may be a more viable candidate for a solar device than YbB4O7, at least in terms of these specific parameters. The results reported here, as well as those related to absorption calculations, showed that the structures have optical responses in the visible region, suggesting that both systems can be used as optoelectronic devices and in solar cell designs.