Polymer solar cells admit numerous potential advantages including low energy payback time and scalable high-speed manufacturing, but the power conversion efficiency is currently lower than for their inorganic counterparts. In a Phenyl-C_61-Butyric-Acid-Methyl-Ester (PCBM)-based blended polymer solar cell, the optical gap of the polymer and the energetic alignment of the lowest unoccupied molecular orbital (LUMO) of the polymer and the PCBM are crucial for the device efficiency. Searching for new and better materials for polymer solar cells is a computationally costly affair using density functional theory (DFT) calculations. In this work, we propose a screening procedure using a simple string representation for a promising class of donor-acceptor polymers in conjunction with a grammar variational autoencoder. The model is trained on a dataset of 3989 monomers obtained from DFT calculations and is able to predict LUMO and the lowest optical transition energy for unseen molecules with mean absolute errors of 43 and 74 meV, respectively, without knowledge of the atomic positions. We demonstrate the merit of the model for generating new molecules with the desired LUMO and optical gap energies which increases the chance of finding suitable polymers by more than a factor of five in comparison to the randomised search used in gathering the training set.

The occupation number and spatial position of the LUMO play an important role in magnetic exchange in diradicals.

Here, in this work we have designed a molecular bridge structure which can be used as a spin filter where the prototypical highly ferromagnetic m-phenylene connected bis(aminoxyl) diradical is used as a bridging fragment between two semi-infinitely widened gold (Au) electrodes along the [100] direction. A state-of-the-art non-equilibrium Green function's (NEGF) method coupled with the density functional theory (DFT) was carried out on this two-probe molecular bridge system to understand its electrical spin transport characteristics. The spin current at various bias voltages from 0.00 V to 4.00 V at intervals of 0.20 V for this Au-diradical-Au molecular junction is evaluated. We also quantify the bias-dependent spin injection coefficients (BDSIC) at different bias voltages and also the spin-filter efficiency at equilibrium, i.e., at zero bias voltage. Also plots of BDSIC vs. voltage, the up- and down-spin current vs. voltage (I-V) curves, and density of states (DOS) at zero bias voltage are evaluated.

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Magnetization reversal is important for different technological applications. Photoinduced magnetization reversal is easier to implement than conventional reversal methods. Here, we theoretically design and investigate the photomagnetic property of azobenzene based diradical systems, where trans isomers convert into corresponding cis forms upon irradiation with light of appropriate wavelength. The coupling constant values have been estimated using the broken symmetry approach in the density functional theory framework. In each case, the trans isomer is found to be antiferromagnetic, while the cis form is ferromagnetic in nature. Therefore, photoinduced magnetic crossover from antiferromagnetic to ferromagnetic regime would be observed. This is a new observation in case of the systems of organic origin. Importance of such systems for photomagnetic switches, sensors, high density data storage, spin valves, and semiconductor spintronic materials have also been discussed with support from density of state analysis, singly occupied molecular orbital-singly occupied molecular orbital energy gaps and spin density plots.