Photovoltaic Power Conversion Efficiency Research Articles

Filtered spectrum modeling of high-performance perovskite tandem solar cells: Tailoring absorber properties and electron/hole transport layers for 31.55 % efficiency

In this study, the perovskite tandem solar cell (TPSC) has been accomplished using SCAPS-1D. The present study focuses on comprehensive exploration and detailed optimization using various strategies constructing a tandem device. To calculate high photovoltaic power conversion efficiency (PCE), the numerical analysis has been carried out for a wide-bandgap halide (WBH) FA0.75Cs0·25Pb(I0·8Br0.2)3 of bandgap 1.67eV and a Pb–Sn based narrow-bandgap halide (NBH) FA0.7MA0.3Pb0·5Sn0·5I3 of bandgap 1.22eV as absorber layer in top-cell (TCELL) and bottom-cell (BCELL) respectively. The WBH has huge potential as a front light absorber and the NBH based BCELL provides stability and high performance by accepting high and low energy photons respectively. This method mitigates thermalization and non-absorbed photon loss which results in the growth in PCE. The proposed work demonstrates the impact of active-layer thickness along with defect density on the solar-cell parameters. It has been observed that defect density is low for the optimal performance. An investigation for various electron transport medium (ETMs) and hole transport medium (HTMs) has been done to secure an optimum performing TCELL as well as BCELL. Using filtered-spectrum study along with current-matching method, every PV metric parameter has been analyzed after their deployment into tandem configuration. The numerical investigation has shown promising photovoltaic parameters with aa high open circuit voltage (VOC) of 2.33 V, a short circuit current density (JSC) of 17.07 mA/cm2, a fill factor (FF) of 79.34 % and PCE of 31.55 % in tandem configuration.

Effects of Several Auxiliary Acceptors and Anchoring Groups on Charge Transfer and Photophysical Properties of D-A-π-A Type DSSCs: A DFT Study.

In this paper, we performed theoretical studies on the twelve D-A-π-A type organic dyes (G-1 ~ G-3, M-1 ~ M-3, J-1 ~ J-3, and S-1 ~ S-3) with 9-phenylcarbazole as the electron donor in anticipation of the application of these dyes in dye-sensitized solar cells (DSSCs). DFT and TD-DFT methods are applied to investigate in detail the molecular geometries, frontier molecular orbitals (FMOs), absorption spectra, charge density difference (CDD), and transition density matrix (TDM) of several dyes. The results show that the M-series (M-1 ~ M-3) dyes have the largest dihedral angles between the electron donor and the auxiliary acceptor and also has the largest energy gaps in HOMO-LUMO orbitals, which greatly reduces the charge transfer efficiency. Finally, the UV-Vis absorption spectra inferred that the anchoring groups modified with o-nitrobenzoic acid (G-3, M-3, J-3, S-3) can red-shift the absorption peaks of the dyes, which results in higher light-harvesting efficiency and improves the power conversion efficiency of DSSCs. Overall, all of these dyes contribute to the improvement of photovoltaic power conversion efficiency and have potential for application in DSSCs devices.

Exploring photoexcited spin states for fullerene-derivatives based organic bulk heterojunction solar cells using magneto-photocurrent

Fullerene-derivatives based bulk heterojunctions hold an exceptionally important role on the roadmap of highly efficient organic solar cells (OSCs). In recent years, the utilization of the non-fused ring acceptors based OSCs has further improved photovoltaic power conversion efficiencies. Among these, one of the fundamental issues is to explore and to understand the spin-related polaron dissociation at charge transfer states because they act as the central unit for the photovoltaic action. It is also eagerly important to quantify some internal fields, such as hyperfine fields and the spin–orbit coupling. The aim of the work is to develop a method for unraveling the photoexcited spin states, particularly for the fullerene-derivative based OSC. Furthermore, it helps to elucidate a long-standing issue regarding the relatively high production of photocurrent for the P3HT:PC71BM system, which is indeed contrary to its counterpart the P3HT:PC61BM system. Their corresponding Jablonski diagrams have been determined in order to understand interior spin dynamics. The method of the study offers an alternative route for an understanding of device performance from the spin-related aspect.

Evaluating the Practical Efficiency Limit of Silicon Heterojunction–Interdigitated Back Contact Solar Cells by Creating Digital Twins of Silicon Heterojunction Solar Cells with Amorphous Silicon and Nanocrystalline Silicon Hole Contact Layers

Improving power conversion efficiency (PCE) in photovoltaics has driven innovative approaches in solar cell design and technology. Silicon heterojunction (SHJ) solar cells exhibit advantages in PCE due to their effective passivating contact structures. SHJ–interdigitated back contact (SHJ–IBC) solar cells have the potential to surpass traditional SHJ cells, attributed to their advantage in short‐circuit current (JSC). Herein, Silvaco Atlas technology computer‐aided design is used to create digital twins of high‐efficiency SHJ solar cells with amorphous silicon and nanocrystalline silicon hole selective contact (HSC) layers. Using parameters from digital twins of SHJ solar cells, the practical efficiency limit of SHJ–IBC solar cells is assessed. The results show that SHJ–IBC cells can achieve potential efficiencies of 27.01% with amorphous HSC and 27.38% with nanocrystalline HSC. Further efficiency augmentation to 27.51% can be achieved by narrowing the gap from 80 to 20 μm. This study not only advances comprehension of SHJ–IBC solar cells but also provides insights into optimizing geometrical configurations for improved performance. The utilization of digital twins provides a valuable tool for predicting and evaluating the performance of SHJ–IBC solar cells, contributing substantively to the ongoing development of high‐efficiency photovoltaic technology.

Shamrock-shaped Non-fullerene Acceptors Enable High-Efficiency and High-Voltage Organic Photovoltaics

Minimizing energy loss to increase open-circuit voltage (VOC) is an essential topic to further improve the power conversion efficiency (PCE) in organic photovoltaics (OPVs). Though various molecular strategies have been...

Investigation of the open-circuit voltage of non-fullerene acceptors-based ternary organic solar cells based on interpretable machine-learning approach and chemically inspired descriptors

Ternary strategy to enhance the photovoltaic performances (e.g., open-circuit voltage (Voc), current density (Jsc), fill factor (FF), and power conversion efficiency (η)) of non-fullerene acceptors (NFAs)-based organic solar cells (OSCs) has exhibited alluring potential for next generation photovoltaic technology. However, the prediction and optimization of Voc in NFA-based ternary OSCs through expensive and time-consuming experiments or a theoretical perspective (e.g., an empirical rule for Voc prediction of the donor–acceptor binary system) is still an open challenge, mainly because of the complicated ternary photoactive layers. In this study, the prominent predictive performance (R2 > 0.7) of Voc is obtained by utilizing the technique of machine-learning combined with specific descriptors (e.g., frontier molecular orbital theory or electrophilicity index (ɷ)), for the first time forNFA-based ternary OSCs. Furthermore, the Shapley additive explanation (SHAP) model is employed to provide both global and local interpretable explanations for exploring the interpretability of the (eXtreme Gradient Boosting (XGBoost) model prediction and extracting the complex correlation between the specific descriptors and the Voc of NFA-based ternary OSCs. The proposed interpretable machine-learning strategy can contribute to the predictive modeling of highly efficient ternary OSCs based on multicomponent photoactive layers.

Nitrogen-doped reduced graphene oxide enfolded zinc cobaltite micro flowers as efficient triiodide reduction for a platinum-free counter electrode in dye-sensitized solar cell applications

Diverse varieties of organic and inorganic materials have been employed as counter electrodes (CEs) in dye-sensitized solar cell applications (DSSCs) to replace platinum (Pt). Interestingly, the influence of N-doped reduced graphene oxide on ZnCo2O4 with high surface area, superior electrical activity, and chemical stability has been addressed in this work. Pure ZnCo2O4 (ZCO), ZnCo2O4/reduced graphene oxide (rGO) (ZCOG), and ZnCo2O4/nitrogen-doped reduced graphene oxide (N-rGO) (ZCONG) had synthesized using a facile hydrothermal technique, and their performance as a CE material in DSSC application was further investigated. The formation of the material free of impurities is depicted by X-Ray Diffraction (XRD) and Raman analysis. The analysis utilizing Scanning Electron Microscopy (SEM) and Transmission Electron Microscopy (TEM) confirmed the existence of ZnCo2O4 micro flowers made of rods and sheets as well as the thin sheet-like shape of graphene oxide (GO) and N-rGO. The X-ray photoelectron spectroscopy (XPS) analysis technique was employed to determine the chemical composition and purity of the prepared samples. Further, the BET analysis confirms the higher specific surface area (1198.431 m2/g) of the ZCONG sample. The electrochemical property of the coated CEs was investigated using cyclic voltammetry (CV) analysis with the iodine-based electrolyte in a three-electrode system showing superior catalytic properties of the ZCONG CE than the other ZCO and ZCOG CEs. The as-fabricated CEs were utilized to assemble the DSSC device, and the ZCONG CE reached a photovoltaic power conversion efficiency (PCE) of 5.84 ± 0.06%, surpassing ZCO (3.51 ± 0.15 %) and ZCOG (4.81 ± 0.08 %) CEs.

Negative Thermal Quenching in Quantum-Cutting Yb3+-Doped CsPb(Cl1-xBrx)3 Perovskite Nanocrystals.

Ytterbium-doped all-inorganic lead-halide perovskites (Yb3+:CsPb(Cl1-xBrx)3) show broadband absorption and exceptionally high near-infrared photoluminescence quantum yields, providing opportunities for solar spectral shaping to improve photovoltaic power conversion efficiencies. Here, we report that Yb3+:CsPb(Cl1-xBrx)3 NCs also show extremely strong negative thermal quenching of the Yb3+ luminescence, with intensities at room temperature >100 times those at 5 K for some compositions. Analysis of this temperature dependence as a function of x shows that it stems from thermally activated quantum cutting related to the temperature dependence of the spectral overlap between the PL of the perovskite (donor) and the simultaneous-pair absorption of two Yb3+ ions (acceptor). In the Yb3+:CsPbBr3 limit, this spectral overlap goes to zero at 5 K, such that only single-Yb3+ sensitization requiring massive phonon emission occurs. At room temperature, Yb3+ PL in this composition is enhanced ∼135-fold by thermally activated quantum cutting, highlighting the extreme efficiency of quantum cutting relative to single-Yb3+ sensitization. These results advance the fundamental mechanistic understanding of quantum cutting in doped perovskites, with potential ramifications for solar and photonics technologies.

Microwave-induced band gap attenuation of novel manganese zinc aluminum sulfide kesterite nanomaterials for optimal photovoltaics

Recently, kesterite (copper zinc tin sulfide, CZTS) have emerged as a promising alternative active layer to cadmium telluride and copper indium gallium selenide for low-cost thin films for solar cell applications due to its high absorption coefficient, direct band gap, natural abundance, and low toxicity. The photovoltaic power conversion efficiency achieved with CZTS is still very low when compared to silicon, thereby hindering its commercialization. Developing new materials with improved optical and photovoltaic properties is, therefore, encouraged. Here, we report for the first time the microwave-assisted solvothermal synthesis of novel manganese zinc aluminum sulfide using chlorides, sulfates, nitrates and a mixture of chlorides, nitrates, and sulfates in ratio 1:1:1 as cation precursor salts. The influence of microwave reaction temperatures from 100 to 190 °C for 5–60 min were investigated on the crystal structure, morphology, composition, optical, and electrochemical properties. It has been found out that the microwave reaction temperature and time have potential effect on the overall reaction. The optimum temperature and time were found to be 190 °C for 5 min and 150 °C for 20 min for our studies. The obtained powder samples were analyzed using X-ray diffraction, Raman spectroscopy, energy-dispersive X-ray spectroscopy, high-resolution scanning electron microscopy, high-resolution transmission electron microscopy, Fourier transform infrared, ultraviolet-visible, cyclic voltammetry, and electrochemical impedance spectroscopy. Structural characterization using X-ray diffraction revealed that the samples synthesized with chlorides, nitrates, and mixtures of the precursor salts were all amorphous while samples synthesized with sulfate precursor salts have a kesterite crystal structure. Raman spectroscopy shows major intense peaks between 326 and 331 cm for all the nanomaterials which could be assigned to the Raman A mode of kesterite CZTS. The morphological features revealed spherical shapes with little agglomeration for all the synthesized materials except for that synthesized with sulfate precursor salts at 190 °C revealing a rod-like morphology with a width of 0.780–1.200 μm, a length of 1.90–2.5 μm and attached to the surface are agglomerated nanospheres. Small-angle X-ray spectroscopy revealed a core-shell shape for most of the nanomaterials with an average particle size between 10 and 100 nm. Electrochemical impedance spectroscopy revealed that electron transfer is faster in the nanomaterials synthesized with the chloride precursor salts at both temperatures studied. The band gap falls within the range of 1.2–1.7 eV. The nanomaterials presented in this study possess the desirable properties for application in photoelectrochemical and solar cells.

Interplay of Static and Dynamic Disorder in the Mixed-Metal Chalcohalide Sn2SbS2I3.

Chalcohalide mixed-anion crystals have seen a rise in interest as "perovskite-inspired materials" with the goal of combining the ambient stability of metal chalcogenides with the exceptional optoelectronic performance of metal halides. Sn2SbS2I3 is a promising candidate, having achieved a photovoltaic power conversion efficiency above 4%. However, there is uncertainty over the crystal structure and physical properties of this crystal family. Using a first-principles cluster expansion approach, we predict a disordered room-temperature structure, comprising both static and dynamic cation disorder on different crystallographic sites. These predictions are confirmed using single-crystal X-ray diffraction. Disorder leads to a lowering of the bandgap from 1.8 eV at low temperature to 1.5 eV at the experimental annealing temperature of 573 K. Cation disorder tailoring the bandgap allows for targeted application or for the use in a graded solar cell, which when combined with material properties associated with defect and disorder tolerance, encourages further investigation into the group IV/V chalcohalide family for optoelectronic applications.

Enhanced Silicon Photovoltaic Efficiency by Solar Light Spectral Modulation via Photonically Tuned Porphyrin–Iron Oxide Hybrid Thin Films

The temperature dependency of photovoltaic power conversion efficiency (PCE) has been a key challenge to solar applications due to intrinsic processes. Herein, an alternative strategy is developed by modulating the solar light spectrum with a series of photonic hybrids. Transparent thin films are synthesized with the solutions of porphyrin compounds and iron oxides which exhibit strong absorptions in the UV and IR regions. These spectral modulating thin films are photonically tuned via compositional optimization to absorb photons near 400 nm and above 1127 nm from solar spectrum to reduce thermalization and sub‐bandgap absorption. These spectral modulators are applied in a particular configuration above a commercial silicon panel to partially filter the simulated solar light. The PCE of the silicon panel suffers a significant decrease due to temperature increase from 22.9 to 92.9 °C after 60 min solar irradiation, resulting in a PCE decrease from 25.1% to 16.3%. With the transparent spectral modulators, upon solar irradiation for 60 min, the maximum PCE has maintained at 20.5%. The mechanisms of PCE enhancement are identified based on reduced thermalization and sub‐bandgap absorption.

Photoinduced charge transfer in push-pull pyrazoline-based chromophores – Relationship between molecular structure and photophysical, photovoltaic properties

The manuscript describes the effect of molecular structure on the photophysical and photovoltaic properties of the pyrazoline-based donor-branched-π-system-acceptor compounds decorated with two end groups: phenyl or thiophene. Although the absorption to the first singlet excited state is strongly allowed, the emission quantum yield is low in all studied solvents. This behaviour was explained by the existence of two non-radiative deactivation channels: the back electron transfer process, especially operated in polar solvents, and internal conversion realized as the rotation of flexible rotors (cyano, keto phenyl or thiophene). The feasibility of the photoinduced electron transfer process was corroborated by electrochemical, spectroelectrochemical measurements as well as DFT calculations. DFT calculations also support the existence of multiple conformations in the ground state, which differ from one another in terms of charge distribution and the values of ground state dipole moment. Finally, the mechanism of the singlet excited state deactivation of the studied compounds was determined by ultrafast pump-probe measurements. Our studies revealed that charge/electron transfer process may undergo over carbonyl bridge, included in branched π-system. Moreover, the thiophene decorated pyrazoline is characterized by a better photovoltaic power conversion efficiency, while the phenyl-ended pyrazoline can be applied as a viscosity sensor.

2D layered BP/InSe and BP/Janus In2SeX (X = S or Te) type-II van der Waals heterostructures for photovoltaics: insight from first-principles calculations.

Constructing van der Waals (vdW) heterostructures provides an effective and feasible method for 2D materials to improve their properties and extend their possible applications. Using first-principles calculations, we explored the atomic and electronic structures of Janus In2SeX (X = S or Te) and revealed the existence of a vertical internal intrinsic electric field in these Janus monolayers. Then, we stacked the pristine InSe and Janus In2SeX (X = S or Te) with black phosphorus (BP) vertically to construct vdW heterostructures with a mismatch of less than 5% and systematically investigated their interface atomic structures and possible applications in photovoltaics. The calculation results reveal that the constructed vdW heterostructures can be synthesized experimentally, and the type-II band alignment can be found in all vdW heterostructures, which is independent of the internal electric field of Janus monolayers, the built-in dipole at the interface between two domains, and the number of layers. In addition, the vdW heterostructures show stronger light absorption compared to monolayer individuals, and the type-II band alignment can help the photo-excited carriers to separate and achieve an excellent photovoltaic power conversion efficiency of up to about 21% in these heterostructures. These extraordinary results suggest that these vdW heterostructures have great potential for more efficient solar photovoltaic applications.

Flexible High‐Performance Photovoltaic Devices based on 2D MoS2 Diodes with Geometrically Asymmetric Contact Areas

AbstractOptoelectronic performance of 2D transition metal dichalcogenides (TMDs)‐based solar cells and self‐powered photodetectors remain limited due to fabrication challenges, such as difficulty in doping TMDs to form p–n junctions. Herein, MoS2 diodes based on geometrically asymmetric contact areas are shown to achieve a high current rectification ratio of ≈105, facilitating efficient photovoltaic charge collection. Under solar illumination, the device demonstrates a high open‐circuit voltage (Voc) of 430 mV and a short‐circuit current density (Jsc) of −13.42 mA cm−2, resulting in a high photovoltaic power conversion efficiency (PCE) of 3.16%, the highest reported for a lateral 2D solar cell. The diodes also show a high photoresponsivity of 490.3 mA W−1, and a large photo detectivity of 4.05 × 1010 Jones, along with a fast response time of 0.8 ms under 450 nm wavelength at zero bias for self‐powered photodetection applications. The device transferred on a flexible substrate shows a high photocurrent and PCE retentions of 94.4%, and 88.2% after 5000 bending cycles at a bending radius of 1.5 cm, respectively, demonstrating robustness for flexible optoelectronic applications. The simple fabrication process, superior photovoltaic properties, and high flexibility suggests that the geometrically asymmetric MoS2 device architecture is an excellent candidate for flexible photovoltaic and optoelectronic applications.

Spectral-splitting concentrator agrivoltaics for higher hybrid solar energy conversion efficiency

By integrating solar cells into agricultural lands, agrivoltaics is a promising route to widely deploy photovoltaics, and it can reduce land competition for food and energy production. Although various agrivoltaics have been proposed, their optical properties and effects on plant growth remain disputed, which largely limits the widespread deployment of agrivoltaics. Here, we present spectral-splitting concentrator agrivoltaics (SCAPV), which can effectively harvest photosynthetically excess light energy for photovoltaic power without compromising crop productivity. This system transmits a selected light spectrum for plant growth while reflecting the remaining spectrum for electricity generation. Field trials show that SCAPV can increase plant biomass by 13% and decrease plant heat dissipation by approximately 50%. Meanwhile, SCAPV has a maximum photovoltaic power conversion efficiency (PCE) of 9.9%. The overall solar energy conversion efficiency is higher than the theoretical limitation of photosynthesis. Economic analysis shows that SCAPV has a levelized cost of energy (LCE) of $0.033/kWh. Our results show that with proper spectral management, only a portion of sunlight is sufficient to support or even enhance plant growth. Compared to other spectral-splitting agrivoltaics, SCAPV is a scalable technology with flexible spectrum and high transparency and can be implemented using low-cost components.

Laser Manufactured Nano‐MXenes with Tailored Halogen Terminations Enable Interfacial Ionic Stabilization of High Performance Perovskite Solar Cells

AbstractFormamidinium (FA)‐based perovskite promises high power conversion efficiency in photovoltaics while it faces awkward spontaneous yellow phase transition even at ambient conditions. This has spurred intensive efforts which leave a formidable challenge on robust anchoring of the soft perovskite lattice. Present work pioneers the rational design of interfacial ionic‐bonding between halogen‐terminated nano‐MXenes and perovskite for effective retarding of the lattice instability in FA‐based perovskites. The robust heterointerface between perovskite and nano‐MXenes results also in effectively modulating the deep‐energy‐level defects, lowering the interfacial charge transfer barrier, and tuning the work function of perovskite films. Benefiting from these merits, unencapsulated FA‐based perovskite solar cells after the ionic stabilization (champion efficiency up to 24.17%), maintain over 90% of their initial efficiency after operation at maximum power point under continuous illumination for 1000 h, and retain more than 85% of their initial efficiency even after annealing for 1000 h at 85 °C in inert atmosphere.

A Novel Horse Racing Algorithm Based MPPT Control for Standalone PV Power Systems

This paper proposes a novel maximum power point tracking (MPPT) method inspired by the horse racing game for standalone photovoltaic (PV) power systems, such that the highest PV power conversion efficiency is obtained. From the horse racing game rules, we develop the horse racing algorithm (HRA) with the qualifying stage and final ranking stage. The MPP can be searched even if there exist multiple local MPPs for the PV power system. Moreover, from the proposed horse racing algorithm, the calculation is reduced, so that the transient searching points are less than traditional methods, i.e., the transient oscillation is less during the MPPT control. Therefore, the HRA based MPPT method avoids local maximum power traps and achieves the MPP quickly even if considering partial shading influence and varying environment for PV panels. Evidence of the accuracy and effectiveness of the proposed HRA method is exhibited by simulation results. These results are also compared with typical particle swarm optimization (PSO) and grey wolf optimization (GWO) methods and shown better convergence time as well as transient oscillation. Within the range from 0.34 to 0.58 s, the proposed method has effectively tracked the global maximum power point, which is from 0.42 to 0.48 s faster than the conventional PSO technique and from 0.36 to 0.74 s faster than the GWO method. Finally, the obtained findings proved the effectiveness and superiority of the proposed HRA technique through experimental results. The fast response in terms of good transient oscillation and global power tracking time of the proposed method are from 0.40 to 1.0 s, while the PSO and GWO methods are from 1.56 to 1.6 s and from 1.9 to 2.2 s, respectively.

Performance analysis of lead-free halide double perovskite-based photovoltaic devices for solar cell conception

The conception and modeling of a photovoltaic cell are done by combining the density functional theory (DFT) and solar cell capacitance simulator (SCAPS). The search for new lead-free halide semiconductor perovskite materials with an appropriate band gap, which can be used as good absorbers of solar radiation in the studied photovoltaic cell, is realized by substituting a percentage of sodium (Na) with potassium (K) and sulphur (S) in the double perovskite Cs2NaCrCl6. The study also focuses on the choice of the best materials for the electron transport layer (ETL) and the hole transport one (HTL) as well as the thickness of the perovskite semiconductor materials Cs2Na1−xXxCrCl6 (X = S and K). The results reveal that Cu2O and WS2 are suitable materials for HTL and ETL layers, respectively. The optimal thickness of the perovskite semiconductor is equal to 2μm. Under optimized conditions, the photovoltaic device power conversion efficiency (η) equals 15.01 % and 20.01 % by using Cs2Na0.5K0.5CrCl6 with Eg = 1.8eV and Cs2NaCrCl6 with Eg = 1.6eV as active layer, respectively. Therefore, the obtained photovoltaic cell model is (Cu2O/Cs2NaCrCl6/WS2/FTO), with an efficiency of η = 20.01 %.

Machine Learning-Assisted Polymer Design for Improving the Performance of Non-Fullerene Organic Solar Cells.

Despite the progress in machine learning (ML) in terms of prediction of power conversion efficiency (PCE) in organic photovoltaics (OPV), the effectiveness of ML in practical applications is still lacking owing to the complex structure-property relationship. Therefore, verifying the potential of ML through experiments can amplify the use of ML models. Herein, we developed a new series of π-conjugated polymers comprising benzodithiophene and thiazolothiazole with fluorination and alkylthio chains (PBDTTzBO, PFSBDTTzBO, and PFBDTTzBO) for non-fullerene (NF) acceptors based on our random-forest ML model for OPVs. Notably, the order of the ML-predicted PCEs of these polymers with IT-4F (9.93, 11.35, and 11.47%) was in good agreement with their experimental PCEs (5.24, 7.35, and 10.30%). In contrast, an inverse correlation was observed between the predicted (9.20, 12.29, and 12.20%) and experimental (11.98, 1.57, and 6.53%) PCEs with Y6. Both the findings are interpreted in terms of surface morphology, transient photoconductivity, charge carrier mobility, polymer orientation, and miscibility, quantified by the Flory-Huggins parameters. Herein, we present an ML-assisted polymer design for high-performance non-fullerene organic photovoltaics (NFOPVs) and elucidate the importance of the subtle alterations in the morphology of NFOPVs.

Response to Christopher P. Muzzillo's Comments on “Introduction of a Novel Figure of Merit for the Assessment of Transparent Conductive Electrodes in Photovoltaics: Exact and Approximate Form”

AbstractSimilarities and differences between figure of merits (FOMs) for the assessment of transparent conductive electrodes (TCEs) are discussed. This article is a response to C. P. Muzzillo's comment on the introduction of the novel FOM (the so‐called exact FOM or Anand's FOM) and it deals with questions about how implicit and how exact the different approaches really are and whether specific application cases can be covered or not. While the exact FOM has been introduced to provide an upper limit of photovoltaic power conversion efficiency for the whole range of possible transmittance and sheet resistance values of transparent conductive oxides, Muzzillo's comment points out specific application cases, that have to be treated with more individual modeling. In this work, the authors adopt these application cases into the exact FOM to demonstrate its applicability. Furthermore, the FOM approximation given by Muzzillo is used and slightly refined, yielding an even better agreement with the exact FOM. In the end, it is concluded that both approaches are justified: Muzzillo's FOM for very practical applications and Anand's (exact) FOM for fundamental assessment. In this work, both approaches have been harmonized to yield an ultimate tool for the future development of TCEs for photovoltaics.