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Conduction and polarization are known to profoundly impact conductive metal–organic frameworks (c‐MOFs) for their applications in electromagnetic wave (EMW) absorption. Albeit a few advances along c‐MOF platforms in enhancing their EMW absorption performances, reticular modulation‐led inter/intra‐layer conduction and polarization loss remains an unmet challenge. To address this, a ligand substitution‐guided bottom‐up structural control strategy is introduced to study the depth of reticular modulation‐led inter/intra‐layer conduction and polarization loss in c‐MOFs under an electromagnetic (EM) field. A family of triphenylene‐X ligands (X = −NH2, −OH, and −SH) is harnessed to afford an isoreticular family of three Cu‐based c‐MOFs. Thanks to the distinct Cu─X bonds, such a platform allowed to systematically study the synergistic features of conduction and polarization loss in EMW absorption enhancement. One of the trio, Cu3(HITP)2 (X = −NH2; HITP, 2,3,6,7,10,11‐hexahydroxytriphenylene) is identified with an optimal EM loss capacity under the EM field, achieving a record‐high reflection loss of −63.03 dB in the effective absorption range of 3–18 GHz band. Setting up a new benchmark for EM loss among c‐MOFs, this study introduces a way to leverage control in the charge mobility characteristics of Cu─X bonds relative to the dielectric losses at both molecular and atomic scales. A ligand regulation strategy by modifying functional motifs (X = −NH2, −OH, and −SH) in triphenylene is pioneered and developed to afford Cu─X bonds, achieving a synergistic conduction and polarisation loss mechanism under an electromagnetic field for enhanced electromagnetic wave absorption.

Shear-printing is a promising processing technique in organic electronics for microstructure/charge transport modification and large-area film fabrication. Nevertheless, the mechanism by which shear-printing can enhance charge transport is not well-understood. In this study, a printing method using natural brushes is adopted as an informative tool to realize direct aggregation control of conjugated polymers and to investigate the interplay between printing parameters, macromolecule backbone alignment and aggregation, and charge transport anisotropy in a conjugated polymer series differing in architecture and electronic structure. This series includes (i) semicrystalline hole-transporting P3HT, (ii) semicrystalline electron-transporting N2200, (iii) low-crystallinity hole-transporting PBDTT-FTTE, and (iv) low-crystallinity conducting PEDOT:PSS. The (semi-)conducting films are characterized by a battery of morphology and microstructure analysis techniques and by charge transport measurements. We report that remarkably enhanced mobilities/conductivities, as high as 5.7×/3.9×, are achieved by controlled growth of nanofibril aggregates and by backbone alignment, with the adjusted R² (R²adj) correlation between aggregation and charge transport as high as 95%. However, while shear-induced aggregation is important for enhancing charge transport, backbone alignment alone does not guarantee charge transport anisotropy. The correlations between efficient charge transport and aggregation are clearly shown, while mobility and degree of orientation are not always well-correlated. These observations provide insights into macroscopic charge transport mechanisms in conjugated polymers and suggest guidelines for optimization.

Symmetries, quantum geometries and electronic correlations are among the most important ingredients of condensed matters, and lead to nontrivial phenomena in experiments, for example, non-reciprocal charge transport. Of particular interest is whether the non-reciprocal transport can be manipulated. Here, we report the controllable large non-reciprocal charge transport in the intrinsic magnetic topological insulator MnBi 2 Te 4 . The current direction relevant resistance is observed at chiral edges, which is magnetically switchable, edge position sensitive and stacking sequence controllable. Applying gate voltage can also effectively manipulate the non-reciprocal response. The observation and manipulation of non-reciprocal charge transport reveals the fundamental role of chirality in charge transport of MnBi 2 Te 4 , and pave ways to develop van der Waals spintronic devices by chirality engineering. Non-reciprocal charge transport refers to the different resistance between positive and negative current, and is fundamental in a variety of applications, for instance, current rectification. Some materials exhibit intrinsic nonreciprocal transport, but manipulation of this can be challenging. Here, the authors demonstrate large non-reciprocal transport which can be switched magnetically, is stacking dependent, and can be tuned via an applied gate voltage.

Diketopyrrolopyrrole based compound with multiple donor–acceptor unit were designed and synthesized. Different electron-deficient groups are insert as core and wide range of HOMO and LOMO energy levels are attained. It was analyzed that how core acceptor affects electronic, optical, photovoltaic and charge transfer properties. Findings indicate that electronic and optical behavior significantly affected by change of core acceptor unit. Photovoltaic parameters were estimated with respect to PBT7 and PSBBT as donor. All compound showed better performance with PSBBT as compare with PBT7. Compound 2 showed superior charge transporter properties as compare to other compounds. Graphical Abstract

In this paper, the effect of temperature on the charge transfer rate of dye (N3) in contact with ZnS semiconductors is discussed and studied when electrons move from the excited N3 dye to the conduction band of ZnS based on quantum shift theory. In a heterogeneous system, the energy levels are assumed to be continuous, and the N3-ZnS system is surrounded by a variety of polar solvent media. The transition energy of the N3/ZnS heterojunction was calculated using seven different solvents at room temperature, considering the refractive index and dielectric constant of the solvents and the ZnS semiconductor, respectively. The charge-transport reaction rate was calculated over different temperature ranges (300, 310 and 320 K) to study the influence of temperature on the charge transfer reaction rate. The probability of charge transport is influenced by the transition energy, which depends on the polar medium, and the probability of transfer increases as the transition energy decreases. The charge transfer rate, which is strongly affected by temperature, increases with increasing temperature and vice versa. The dye (N3)/semiconductor (ZnS) heterojunction system has a high probability of charge transport from the excited N3 dye to the conduction band of ZnS with polar morpholine media because the transition energy is lower than the low charge transfer that occurs in the system with polar methanol solvent, which has a large transfer energy. However, the rate increases with increasing temperature and coupling strength

The electrochemistry in energy conversion and storage (ECS) not only relies on the active species in catalysts or energy-storage materials, but also involves mass/ion transport around the active species and electron transfer to the external circuit. To realize high-rate ECS process, new architectures for catalysts or energy-storage electrodes are required to ensure more efficient mass/charge transport. 3D porous mesostructured materials constructed by nanoscale functional units can form a continuous conductive network for electron transfer and an interconnected multiscale pores for mass/ion transport while maintaining the high surface area, showing great promise in boosting the ECS process. In this review, we summarize the recent progress on the design, construction and applications of 3D mesostructured carbon-based nanocages for ECS. The role of the hierarchical architectures to the high rate performance is discussed to highlight the merits of the mesostructured materials. The perspective on future opportunities and challenges is also outlined for deepening and extending the related studies and applications.

In this work, quantum charge transfer theory and donor-acceptor scenario are developed to understand and study the flow charge transfer probability of the D102-TiO 2 heterojunction device. The charge transport probability in a D102-TiO 2 heterojunction was calculated using MATLAB simulations, assuming that the energy levels of D102 and TiO 2 materials form a continuum. The charge transfer dynamics of the D02-TiO 2 heterojunction depend on the transfer energy, carrier concentration, force coupling and properties of two materials. The flow charge transition of the D102-TiO 2 device was evaluated using several concentrations The charge transfer transition of the D102-TiO 2 device was evaluated across carrier concentrations ranging from (2 − 7) × 10 24 1 m 3 and strength coupling ( 0.387 e V ≤ ⟨ H ^ D T ⟩ ≤ 1.244 e V ) at room temperature. However, the charge transfer flux increases with the increase of the transfer energy, coupling strength and concentration for both devices. The D102-TiO 2 -(MeOH) device with the same concentration and coupling strength showed a large charge transfer flux of 5% compared to the D102-TiO 2 -(EtOH) device. The high charge transfer of D102-TiO 2 -(MeOH) has led to its proposed use in solar cell applications.

Machine learning possesses enormous capability for accelerating materials research. A dataset of 40,845 data points, each containing 52 features for KSnI3-based perovskite solar cells (PSCs), was curated in the present study for the first time. This dataset was generated by varying the concentration of defects at the layers and interfaces, thickness, doping density, work function of back contacts, series resistance, temperature, and shunt resistance for various combinations of inorganic and organic charge transport layers (CTLs) for a KSnI3-based PSC. Various supervised machine learning regression algorithms were applied to the curated dataset to predict the power conversion efficiency (PCE) of the PSC, and the random forest regression (RFR) algorithm was found to provide the lowest error out of all the trained models. The RFR was then utilized to predict the PCE of the PSC based on KSnI3, using SrTiO3 and NiO as CTLs, with varying concentrations of defects and dopants and thickness of the layers. The predicted values were found to be in good agreement with the true values. The machine learning model and the dataset provided in the present study will not only aid in the selection of optimal CTLs but also help in the optimization of the PSC structure.

Context Organic solar cells (OSCs) represent a promising renewable energy technology due to their flexibility, low production cost, and environmental sustainability. To advance OSC efficiency and stability, density functional theory (DFT) has emerged as a powerful computational tool, enabling the prediction and optimization of critical properties at the molecular and device levels. This review highlights the key properties of bulk heterojunction solar (BHJ) solar cells and dye-sensitized solar cells (DSSCs) that can be accurately computed using DFT, including electronic structure properties (HOMO–LUMO energy levels, bandgap energies, and exciton binding energies, which influence charge separation and transport); optical properties (absorption spectra and light-harvesting efficiency, essential for maximizing photon capture); charge transport properties (reorganization energies, electron, and hole mobilities, and charge transfer rates that govern carrier dynamics within devices); interfacial properties (energy alignment at donor–acceptor interfaces, contributing to efficient charge separation and minimizing recombination); and chemical reactivity descriptors (ionization potential, electron affinity, chemical hardness, and electrophilicity, which facilitate material screening for OSC applications). We also show how to compute OSCs’ power conversion efficiency (PCE) from DFT. Methods The review also discusses the importance of selecting appropriate exchange–correlation functionals and basis sets to ensure the accuracy of DFT predictions. By providing reliable computational insights, DFT accelerates the rational design of OSC materials, guides experimental efforts, and reduces resource demands. This work underscores DFT’s pivotal role in optimizing OSC performance and fostering the development of next-generation photovoltaic technologies.

Organic semiconductors have gained substantial interest as active materials in electronic devices due to their advantages over conventional semiconductors. We first designed four Schiff base compounds, then the effect of electron donor/acceptor groups (methyl/nitro) was studied on the compounds’ electronic and transport nature. The absorption spectra (λabs) were computed by time-dependent DFT at TD-B3LYP/6-31+G** level. The effect of different solvents (ethanol, DMF, DMSO, and acetone) was investigated on the λabs. The substitution of the -NO2 group to the furan moiety at the 5th position in Compound 3 leads to a red-shift in the absorption spectrum. A smaller hole reorganization energy value in Compound 3 would be beneficial to get the hole’s intrinsic mobility. In contrast, a reduced-electron reorganization energy value of Compound 4 than hole may result in enhanced electron charge transfer capabilities. The reorganization energies of compounds 1 and 2 exposed balanced hole/electron transport probability. The optical, electronic, and charge transport properties at the molecular level indicate that Compound 3 is suitable for organic electronic device applications.