ZnO/SrTiO3, ZnO/WO3, and ZnO/Zn2SnO4 Bilayer as Electron Transport Layers for Lead Sulfide Colloidal Quantum Dots Solar Cells.

In order to enhance the overall efficiency of colloidal quantum dots solar cells, it is crucial to suppress the recombination of charge carriers and minimize energy loss at the interfaces between the transparent electrode, electron transport layer (ETL), and colloidal quantum dots (CQDs) light-absorbing material. In the current study, ZnO/SrTiO3 (STO), ZnO/WO3 (TO), and ZnO/Zn2SnO4 (ZTO) bilayers are introduced as an ETL using a spin-coating technique. The ZTO interlayer exhibits a smoother surface with a root-mean-square (RMS) value of ≈ 3.28 nm compared to STO and TO interlayers, which enables it to cover the surface of the ITO/ZnO substrate entirely and helps to prevent direct contact between the CQDs absorber layer and the ITO/ZnO substrate, thereby effectively preventing efficient charge recombination at the interfaces of the ETL/CQDs. Furthermore, the ZTO interlayer possesses superior electron mobility, a higher visible light transmission, and a suitable energy band structure compared to STO and TO. These characteristics are advantageous for extracting charge carriers and facilitating electron transport. The PbS CQDs solar cell based on the ITO/ZnO/ZTO/PbS-FABr/PbS-EDT/NiO/Au device configuration exhibits the highest efficiency of 15.28%, which is significantly superior than the ITO/ZnO/PbS-FABr/PbS-EDT/NiO/Au solar cell device (PCE = 14.38%). This study is anticipated to offer a practical approach to develop ultrathin and compact ETL for highly efficient CQDSCs.

Additive engineering for efficient wide-bandgap perovskite solar cells with low open-circuit voltage losses.

High-performance wide-bandgap (WBG) perovskite solar cells are used as top cells in perovskite/silicon or perovskite/perovskite tandem solar cells, which possess the potential to overcome the Shockley-Queisser limitation of single-junction perovskite solar cells (PSCs). However, WBG perovskites still suffer from severe nonradiative recombination and large open-circuit voltage (Voc) losses, which restrict the improvement of PSC performance. Herein, we introduce 3,3'-diethyl-oxacarbo-cyanine iodide (DiOC2(3)) and multifunctional groups (C=N, C=C, C-O-C, C-N) into perovskite precursor solutions to simultaneously passivate deep level defects and reduce recombination centers. The multifunctional groups in DiOC2(3) coordinate with free Pb2+ at symmetric sites, passivating Pb vacancy defects, effectively suppressing nonradiative recombination, and maintaining considerable stability. The results reveal that the power conversion efficiency (PCE) of the 1.68 eV WBG perovskite solar cell with an inverted structure increases from 18.51% to 21.50%, and the Voc loss is only 0.487 V. The unpackaged device maintains 95% of its initial PCE after 500 h, in an N2 environment at 25°C.

An Optimization Path for Sb2(S,Se)3 Solar Cells to Achieve an Efficiency Exceeding 20.

Antimony selenosulfide, denoted as Sb2(S,Se)3, has garnered attention as an eco-friendly semiconductor candidate for thin-film photovoltaics due to its light-absorbing properties. The power conversion efficiency (PCE) of Sb2(S,Se)3 solar cells has recently increased to 10.75%, but significant challenges persist, particularly in the areas of open-circuit voltage (Voc) losses and fill factor (FF) losses. This study delves into the theoretical relationship between Voc and FF, revealing that, under conditions of low Voc and FF, internal resistance has a more pronounced effect on FF compared to non-radiative recombination. To address Voc and FF losses effectively, a phased optimization strategy was devised and implemented, paving the way for Sb2(S,Se)3 solar cells with PCEs exceeding 20%. By optimizing internal resistance, the FF loss was reduced from 10.79% to 2.80%, increasing the PCE to 12.57%. Subsequently, modifying the band level at the interface resulted in an 18.75% increase in Voc, pushing the PCE above 15%. Furthermore, minimizing interface recombination reduced Voc loss to 0.45 V and FF loss to 0.96%, enabling the PCE to surpass 20%. Finally, by augmenting the absorber layer thickness to 600 nm, we fully utilized the light absorption potential of Sb2(S,Se)3, achieving an unprecedented PCE of 26.77%. This study pinpoints the key factors affecting Voc and FF losses in Sb2(S,Se)3 solar cells and outlines an optimization pathway that markedly improves device efficiency, providing a valuable reference for further development of high-performance photovoltaic applications.

Exploration of the synergistic effect of chrysene-based core and benzothiophene acceptors on photovoltaic properties of organic solar cells.

To improve the efficacy of organic solar cells (OSCs), novel small acceptor molecules (CTD1-CTD7) were designed by modification at the terminal acceptors of reference compound CTR. The optoelectronic properties of the investigated compounds (CTD1-CTD7) were accomplished by employing density functional theory (DFT) in combination with time-dependent density functional theory (TD-DFT). The M06 functional along with a 6-311G(d,p) basis set was utilized for calculating various parameters such as: frontier molecular orbitals (FMO), absorption maxima (λmax), binding energy (Eb), transition density matrix (TDM), density of states (DOS), and open circuit voltage (Voc) of entitled chromophores. A red shift in the absorption spectra of all designed chromophores (CTD1-CTD7) was observed as compared to CTR, accompanied by low excitation energy. Particularly, CTD4 was characterized by the highest λmax value of 685.791 nm and the lowest transition energy value of 1.801 eV which might be ascribed to the robust electron-withdrawing end-capped acceptor group. The observed reduced binding energy (Eb) was linked to an elevated rate of exciton dissociation and substantial charge transfer from central core in HOMO towards terminal acceptors in LUMO. These results were further supported by the outcomes from TDM and DOS analyses. Among all entitled chromophores, CTD4 exhibited bathochromic shift (685.791 nm), minimum HOMO/LUMO band gap of 2.347 eV with greater CT. Thus, it can be concluded that by employing molecular engineering with efficient acceptor moieties, the efficiency of photovoltaic materials could be improved.

High-Performance PM6:Y6-Based Ternary Solar Cells with Enhanced Open Circuit Voltage and Balanced Mobilities via Doping a Wide-Band-Gap Amorphous Acceptor.

Great progress has been made in organic solar cells (OSCs) in recent years, especially after the report of the highly efficient small-molecule electron acceptor Y6. However, the relatively low open circuit voltage (VOC) and unbalanced charge mobilities remain two issues that need to be resolved for further improvement in the performance of OSCs. Herein, a wide-band-gap amorphous acceptor IO-4Cl, which possessed a shallower lowest unoccupied molecular orbital (LUMO) energy level than Y6, was introduced into the PM6:Y6 binary system to construct a ternary device. The mechanism study revealed that the introduced IO-4Cl was alloyed with Y6 to prevent the overaggregation of Y6 and offer dual channels for effective hole transportation, resulting in balanced hole and electron mobilities. Taking these advantages, an enhanced VOC of 0.894 V and an improved fill factor of 75.58% were achieved in the optimized PM6:Y6:IO-4Cl-based ternary device, yielding a promising power conversion efficiency (PCE) of 17.49%, which surpassed the 16.72% efficiency of the PM6:Y6 binary device. This work provides an alternative solution to balance the charge mobilities of PM6:Y6-based devices by incorporating an amorphous high-performance LUMO A-D-A small molecule as the third compound.

Dual polarity open circuit voltage in triboelectric nanogenerators originated from two states series impedance.

Experimental and simulation studies demonstrated that the initial voltage setting significantly influences the open-circuit voltage (VOC) in triboelectric nanogenerators (TENGs). Utilizing diode configurations, we consistently observed two distinct VOCs independent of the initial settings. A lower VOC corresponded to the surface voltage (VSurface), while a higher VOC was amplified by the product of the VSurface and the TENG's characteristic impedance ratio. Notably, a lower measurement system capacitance provided a more precise representation of the inherent characteristics of the TENG. Conversely, an increase in system impedance led to a convergence of the two VOCs and a reduction in their magnitudes relative to VSurface. These findings suggest that optimizing the initial/repeated charge balancing and minimizing capacitive loads are crucial for maximizing TENG output power in practical applications.

BC6NA monolayer as an ideal anode material for high-performance sodium-ion batteries.

Selecting an appropriate anode material (AM) has been considered to be a crucial initial step in advancing high-performance batteries. Within this piece of research, we examine the suitability of the BC6NA monolayer (referred to as BC6NAML) as an AM by first-principles calculations. The BC6NAML exhibits metallic behavior consistently, even with varying concentrations of Na atoms, making it an ideal choice for battery usages. Our findings revealed that the theoretical storage capacity for Na-adhered BC6NAML was 406.36 mAhg-1, surpassing graphite, TiO2, BC6NA, and numerous other 2D materials. The BC6NAML also demonstrates a diffusion barrier of 0.39 eV and favorable diffusivity of Na-ions. Although the open-circuit voltage (OCV) of BC6NAML was temperate and lower compared to the OCV of other AMs like TiO2, our results suggested that it is possible to utilize BC6NAML as one of the encouraging host materials for sodium-ion batteries (SIBs). Consequently, this investigation into the potential anodic application of BC6NAML proves valuable for future experimental studies into sodium storage for SIBs.

Minimization of Energy Level Mismatch of PCBM and Surface Passivation for Highly Stable Sn-Based Perovskite Solar Cells by Doping n-Type Polymer.

Developing high-performance and stable Sn-based perovskite solar cells (PSCs) is difficult due to the inherent tendency of Sn2+ oxidation and, the huge energy mismatch between perovskite and Phenyl-C61-butyric acid methyl ester (PCBM), a frequently employed electron transport layer (ETL). This study demonstrates that perovskite surface defects can be passivated and PCBM's electrical properties improved by doping n-type polymer N2200 into PCBM. The doping of PCBM with N2200 results in enhanced band alignment and improved electrical properties of PCBM. The presence of electron-donating atoms such as S, and O in N2200, effectively coordinates with free Sn2+ to prevent further oxidation. The doping of PCBM with N2200 offers a reduced conduction band offset (from 0.38 to 0.21 eV) at the interface between the ETL and perovskite. As a result, the N2200 doped PCBM-based PSCs show an enhanced open circuit voltage of 0.79 V with impressive power conversion efficiency (PCE) of 12.98% (certified PCE 11.95%). Significantly, the N2200 doped PCBM-based PSCs exhibited exceptional stability and retained above 90% of their initial PCE when subjected to continuous illumination at maximum power point tracking for 1000 h under one sun.

Control of Multi-Fluorination Number and Position in D-π-A Type Polymers and Their Impact on High-Voltage Organic Photovoltaics.

Exploring the structure-performance relationship of high-voltage organic solar cells (OSCs) is significant for pushing material design and promoting photovoltaic performance. Herein, we chose a D-π-A type polymer composed of 4,8-bis(thiophene-2-yl)-benzo[1,2-b:4,5-b']dithiophene (BDT-T) and benzotriazole (BTA) units as the benchmark to investigate the effect of the fluorination number and position of the polymers on the device performance of the high-voltage OSCs, with a benzotriazole-based small molecule (BTA3) as the acceptor. F00, F20, and F40 are the polymers with progressively increasing F atoms on the D units, while F02, F22, and F42 are the polymers with further attachment of F atoms to the BTA units based on the above three polymers. Fluorination positively affects the molecular planarity, dipole moment, and molecular aggregations. Our results show that VOC increases with the number of fluorine atoms, and fluorination on the D units has a greater effect on VOC than on the A unit. F42 with six fluorine atom substitutions achieves the highest VOC (1.23 V). When four F atoms are located on the D units, the short-circuit current (JSC) and fill factor (FF) plummet, and before that, they remain almost constant. The drop in JSC and FF in F40- and F42-based devices may be attributed to inefficient charge transfer and severe charge recombination. The F22:BTA3 system achieves the highest power conversion efficiency of 9.5% with a VOC of 1.20 V due to the excellent balance between the photovoltaic parameters. Our study provides insights for the future application of fluorination strategies in molecular design for high-voltage organic photovoltaics.

Evaluating the Durability of Perfluorosulfonic Acid Membranes in Fuel Cells Using Combined Open-Circuit Voltage-Accelerated Stability Testing.

This study evaluates the chemical and mechanical durability of membranes used in proton exchange membrane fuel cells, highlighting the essential role of electrochemical tests in understanding the relationship between durability and performance. Our methodology integrates various electrochemical evaluation techniques to assess the degradation of perfluorosulfonic acid (PFSA) membranes. The results highlight the considerable improvement in the chemical and mechanical durability of annealed 3M PFSA-reinforced composite membranes (RCMs) compared with their non-annealed counterparts and other membrane types, indicating their superior resilience under challenging conditions. Moreover, the results of using a combined open-circuit voltage-accelerated stability testing protocol demonstrate that annealed 3M PFSA RCMs exhibit enhanced resilience, reaching 18,000 cycles before failure, considerably outperforming NR 211 (5000 cycles) and other membranes. In addition, membrane deterioration over time can be precisely measured by interpreting electrochemical indicators (electrochemically active surface area, circuit resistance, high-frequency resistance, and proton resistance). This approach provides a clear relationship between electrochemical data and durability, offering a comprehensive understanding of how different membranes withstand operational stresses.

ß12-Borophene/Graphene Heterostructure as a High-Performance Anode Material for Li-Ion Batteries.

In the world of two-dimensional (2D) materials, various Borophene allotropes have gained significant attention for their remarkable specific capacity. However, the instability of monolayers has challenged experimental investigations of innovative approaches. Due to this limitation, in this work, graphene was investigated as a sublayer with the aim of providing stability to the ß12-borophene monolayer. This study delves into the potential of a novel ß12-borophene/graphene (ß12-B/G) van der Waals (vdW) heterostructure using Quantum Espresso software based on vdW-corrected density functional theory. Our investigation includes exploring thermal and dynamical stability, adsorption energy, open circuit voltage, specific capacity, and diffusion barrier energy properties. Impressively, the calculated specific capacity reached 907 mAh/g, outperforming other 2D materials and heterostructures. The combination of a graphene layer not only ensures dynamical stability but also provides the adsorption energy of lithiumon the ß12-borophene layer, simultaneously decreasing the diffusion barrier energy in comparison with the ß12-borophene monolayer. The calculated open circuit voltage falls in the range 0.08-1.09 V, rendering it suitable for an overall average commercial voltage. For the borophene layer, the computed diffusion barrier energies are approximately 0.52 and 0.78 eV. Collectively, these findings underscore the potential of theß12-B/G heterostructure as an advanced anode material for lithium-ion batteries.

Theoretical screening of N-[5'-methyl-3'-isoxasolyl]-N-[(E)-1-(-2-thiophene)] methylidene]amine and its isoxazole based derivatives as donor materials for bulk heterojunction organic solar cells: DFT and TD-DFT investigation.

CONTEXT: In the present work, the influence of aromatic ring substitution on a series of small-donor organic molecules (A, B, C, D, and E) with isoxazole cores was investigated for photovoltaic applications in organic solar cells. Frontier molecular orbital analysis, chemical reactivity descriptors, dipole moment, and population analysis showed that all the organic materials have intramolecular charge transfer abilities capable of donating electrons to the acceptor material (PCBM). The required photovoltaic parameters such as Voc, FF, Jsc, LHE, and other associated optoelectronic parameters are reported. The results demonstrate that aromatic ring substitution influences charge transfer and power conversion efficiencies of solar cells. That is, an increase in the aromatic character of a material increases its charge transfer, and as a result, its photovoltaic properties are increased. Additionally, all the investigated derivatives are good charge transporters with suitable electron reorganization energies, which are beneficial for minimizing energy loss. Hence, these organic derivatives with isoxazole backbones are promising materials and may provide fresh insights into the design of new materials for organic solar cell applications. METHOD: All calculations were performed using DFT and the ORCA 4.1.0 program package as the main tool for geometry optimization and frequency calculations. The Avogadro 1.2.1 visualization tool was used to prepare all input files executed by ORCA 4.1.0. The BP86, B3LYP, and wB97M series of functionals coupled with the def2/TZVP basis set were employed for geometry optimization. All energy-related calculations were carried out using the M06-2x functional. Multiwfn version 3.7 was used for aromaticity and population analysis. Excited state and UV-visible spectra were simulated using the TD-DFT method at the CAM-B3LYP-D3, wB97X-D3, and PBE0-D3 coupled with the ma-def2-TZVP basis set. Moreover, solvent effects were incorporated using the SMD scheme as incorporated in the ORCA software. Lastly, the RIJCOSX approximations were used to speed up calculations while maintaining accuracy.

Tackling Energy Loss in Organic Solar Cells via Volatile Solid Additive Strategy.

The energy loss induced open-circuit voltage (VOC) deficit hampers the rapid development of state-of-the-art organic solar cells (OSCs), therefore, it is extremely urgent to explore effective strategies to address this issue. Herein, a new volatile solid additive 1,4-bis(iodomethyl)cyclohexane (DIMCH) featured with concentrated electrostatic potential distribution is utilized to act as a morphology-directing guest to reduce energy loss in multiple state-of-art blend system, leading to one of highest efficiency (18.8%) at the forefront of reported binary OSCs. Volatile DIMCH decreases radiative/non-radiative recombination induced energy loss (ΔE2/ΔE3) by rationally balancing the crystallinity of donors and acceptors and realizing homogeneous network structure of crystal domain with reduced D-A phase separation during the film formation process and weakens energy disorder and trap density in OSCs. It is believed that this study brings not only a profound understanding of emerging volatile solid additives but also a new hope to further reduce energy loss and improve the performance of OSCs.

Letter to the editor of Heliyon re: Design and optimization of a high efficiency CdTe-FeSi2 based double-junction two-terminal tandem solar cell. Heliyon 10 (2024) e27994.

In March 2024 - based on computer simulation - it was reported that 2-junction 1.5 eV CdTe/0.87 eV FeSi2 solar cells can achieve actual power conversion efficiency of 43.9 %, open circuit voltage of 1.928 V, and fill factor of 89.88 % at 300 K when the cells are irradiated by the air mass 1.5 global (AM1.5G) solar spectrum [M. H. Tonmoy et al., Heliyon 10 (2024) e27994]. These simulated values exceed the ideal detailed balance-limiting power conversion efficiency, open circuit voltage, and fill factor of a 1.5 eV/0.87 eV 2-junction solar cell.

Functionalized MBenes as promising anode materials for high-performance alkali-ion batteries: a first-principles study.

The discovery of novel electrode materials based on two-dimensional (2D) structures is critical for alkali metal-ion batteries. Herein, we performed first-principles computations to investigate functionalized MXenes, Mo2BT2(T = O, S), which are also regarded as B-based MXenes, or named as MBenes, as potential anode materials for Li-ion batteries and beyond. The pristine and T-terminated Mo2BT2(T = O, S) monolayers reveal metallic character with higher electronic conductivity and are thermodynamically stable with an intrinsic dipole moment. Both Mo2BO2and Mo2BS2monolayers exhibit high theoretical Li/Na/K storage capacity and low ion diffusion barriers. These findings suggest that functionalized Mo2BT2(T = O, S) monolayers are promising for designing viable anode materials for high-performance alkali-ion batteries.

High Open-Circuit Voltage Organic Solar Cells with 19.2% Efficiency Enabled by Synergistic Side-Chain Engineering.

Restricted by the energy-gap law, state-of-the-art organic solar cells (OSCs) exhibit relatively low open-circuit voltage (VOC) because of large nonradiative energy losses (ΔEnonrad). Moreover, the trade-off between VOC and external quantum efficiency (EQE) of OSCs is more distinctive; the power conversion efficiencies (PCEs) of OSCs are still <15% with VOCs of >1.0 V. Herein, the electronic properties and aggregation behaviors of non-fullerene acceptors (NFAs) are carefully considered and then a new NFA (Z19) is delicately designed by simultaneously introducing alkoxy and phenyl-substituted alkyl chains to the conjugated backbone. Z19 exhibits a hypochromatic-shifted absorption spectrum, high-lying lowest unoccupied molecular orbital energy level and ordered 2D packing mode. The D18:Z19-based blend film exhibits favorable phase separation with face-on dominated molecular orientation, facilitating charge transport properties. Consequently, D18:Z19 binary devices afford an exciting PCE of 19.2% with a high VOC of 1.002 V, surpassing Y6-2O-based devices. The former is the highest PCE reported to date for OSCs with VOCs of >1.0 V. Moreover, the ΔEnonrad of Z19- (0.200 eV) and Y6-2O-based (0.155 eV) devices are lower than that of Y6-based (0.239 eV) devices. Indications are that the design of such NFA, considering the energy-gap law, could promote a new breakthrough in OSCs.

Biodiesel production from the Scenedesmus sp. and utilization of pigment from de-oiled biomass as sensitizer in the dye-sensitized solar cell (DSSC) for performance enhancement.

Dye-sensitized solar cell (DSSC) using algal photosynthetic pigments has got rampant attention as it converts sunlight into electricity. Therefore, in this present research, the neutral lipid extracted from the green alga Scenedesmus sp. was used for biodiesel production, and concurrently, pigments extracted from the de-oiled biomass cake were used as a sensitizer in DSSC to evaluate its performance efficacy with and without PVDF (Polyvinylidene fluoride). Initially, neutral lipids extracted from the Scenedesmus sp. were converted to biodiesel with a yield of 72.9%, and the de-oiled biomass was subjected to pigment extraction (17.65 mg/g) to use as a sensitizer in DSSC. This study proposes two DSSC test models, i.e., PVDF (Polyvinylidene fluoride) - bound cell and cell without any PVDF binder. For the PVDF-coated DSSC, the average energy conversion efficiency reached about 14.3%, the open circuit voltage was 0.55 V, and the short circuit current was 144.5 mA. The unbound cells showed a reduction in efficiency, voltage, and current, and notably, efficiency of 10.44% on day 1 was decreased to 3.32%, and the open circuit voltage and short circuit current of 0.38V and 144 mA were decreased to 0.24V and 130 mA after 10 days, under 40 mW/cm2 input power. The PVDF-coated solar cell has maintained its efficiency range of 16.32%-11.22%, which is higher than the PVDF-unbound cell for a tested timeline of 30 days. The fill factor of 0.47 was observed in PVDF- unbound DSSC under 40 mW/cm2 as input power, while it was increased to 0.577 when PVDF was used as a binder. The PVDF-coated cell has low degradation compared with the PVDF-uncoated cell. These results offer dual benefits as the production of biodiesel from microalgal lipids and electricity generation from the DSSC using the pigments of biodiesel-extracted algal biomass.

Aqueous Processed All-Polymer Solar Cells with High Open-Circuit Voltage Based on Low-Cost Thiophene-Quinoxaline Polymers.

Eco-friendly solution processing and the low-cost synthesis of photoactive materials are important requirements for the commercialization of organic solar cells (OSCs). Although varieties of aqueous-soluble acceptors have been developed, the availability of aqueous-processable polymer donors remains quite limited. In particular, the generally shallow highest occupied molecular orbital (HOMO) energy levels of existing polymer donors limit further increases in the power conversion efficiency (PCE). Here, we design and synthesize two water/alcohol-processable polymer donors, poly[(thiophene-2,5-diyl)-alt-(2-((13-(2,5,8,11-tetraoxadodecyl)-2,5,8,11-tetraoxatetradecan-14-yl)oxy)-6,7-difluoroquinoxaline-5,8-diyl)] (P(Qx8O-T)) and poly[(selenophene-2,5-diyl)-alt-(2-((13-(2,5,8,11-tetraoxadodecyl)-2,5,8,11-tetraoxatetradecan-14-yl)oxy)-6,7-difluoroquinoxaline-5,8-diyl)] (P(Qx8O-Se)) with oligo(ethylene glycol) (OEG) side chains, having deep HOMO energy levels (∼-5.4 eV). The synthesis of the polymers is achieved in a few synthetic and purification steps at reduced cost. The theoretical calculations uncover that the dielectric environmental variations are responsible for the observed band gap lowering in OEG-based polymers compared to their alkylated counterparts. Notably, the aqueous-processed all-polymer solar cells (aq-APSCs) based on P(Qx8O-T) and poly[(N,N'-bis(3-(2-(2-(2-methoxyethoxy)-ethoxy)ethoxy)-2-((2-(2-(2-methoxyethoxy)ethoxy)ethoxy)-methyl)propyl)naphthalene-1,4,5,8-bis(dicarboximide)-2,6-diyl)-alt-(2,5-thiophene)] (P(NDIDEG-T)) active layer exhibit a PCE of 2.27% and high open-circuit voltage (VOC) approaching 0.8 V, which are among the highest values for aq-APSCs reported to date. This study provides important clues for the design of low-cost, aqueous-processable polymer donors and the fabrication of aqueous-processable OSCs with high VOC.

Strain Regulation of Mixed-Halide Perovskites Enables High-Performance Wide-Bandgap Photovoltaics.

Wide-bandgap mixed-halogen perovskite materials are widely used as top cells in tandem solar cells. However, serious open-circuit voltage (Voc) loss restricts the power conversion efficiency (PCE) of wide-bandgap perovskite solar cells (PSCs). Herein, it is shown that the resulting methylammonium vacancies induce lattice distortion in methylammonium chloride-assisted perovskite film, resulting in an inhomogeneous halogen distribution and low Voc. Thus, a lattice strain regulation strategy is reported to fabricate high-performance wide-bandgap PSCs. Rubidium (Rb) cations are introduced to fill the A-site vacancy caused by the methylammonium volatilization, which alleviates shrinkage strain of the perovskite crystal. The reduced lattice distortion and increased halide ion migration barrier result in a homogeneous mixed-halide perovskite film. Due to improved carrier transport and suppressed nonradiative recombination, the Rb-treated wide-bandgap PSC (1.68 eV) achieves an excellent PCE of 21.72%, accompanied by a high Voc of 1.22 V. The resulting device maintains more than 90% of its initial PCE after 1500 h under 1-sun illumination conditions.

Star-shaped small donor molecules based on benzotriindole for efficient organic solar cells: a DFT study.

CONTEXT: The purpose of the S01-S05 series of end-capped modified donor chromophores is to amplify the energy conversion efficiency of organic solar cells. Using quantum chemical modeling, the photophysical and photoelectric characteristics of the S01-S05 geometries are examined. METHOD: The influence of side chain replacement on multiple parameters, including the density of states (DOS), molecular orbital analysis (FMOS), exciton-binding energy (Eb), molecular electrostatic potential analysis, dipole moment (µ), and photovoltaic characteristics including open circuit voltage (VOC), and PCE at minimal energy state geometries, has been investigated employing density functional theory along with TD-DFT analysis. The molar absorption coefficient (λmax) of all the proposed compounds (S01-S05) was efficiently enhanced by the terminal acceptor alteration technique, as demonstrated by their scaling up with the reference molecule (SR). Among all molecules, S04 has shown better absorption properties with a red shift in absorption having λmax at 845 nm in CHCl3 solvent and narrow energy gap (EG) 1.83 eV with least excitation energy (Ex) of 1.4657 eV. All created donors exhibited improved FF and VOC than the SR, which significantly raised PCE and revealed their great efficiency as OSC. Consequently, the results recommended these star-shaped molecules as easily attainable candidates for constructing extremely efficient OSCs.