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Hybrid peroskite solar cells are newly emergent high-performance photovoltaic devices, which suffer from disadvantages such as toxic elements, short-term stabilities, and so on. Searching for alternative perovskites with high photovoltaic…
Successful synthesis of the nitrogenated holey two-dimensional structures C2N (Nat. Commun. 2015, 6, 6486) using simply wet-chemical reaction offer a cost-effective way to generate other 2D materials with novel optical and electronic…
Converting solar energy into chemical energy by splitting water is a promising means to generate a sustainable and renewable solution without detrimental environmental impact. The two-dimensional semiconductors serve as potential catalysts…
Methane pyrolysis provides a scalable alternative to conventional hydrogen production methods, avoiding greenhouse gas emissions. However, high operating temperatures limit economic feasibility on an industrial scale. A major scientific…
2D materials find promising applications in next-generation devices, however, large-scale, low-defect, and reproducible synthesis of 2D materials remains a challenging task. To assist in the selection of suitable substrates for the…
Kesterite I$_2$-II-IV-V$_4$ semiconductors are promising solar absorbers for photovoltaics applications. The band gap and it's character, either direct or indirect, are fundamental properties determining photovoltaic-device efficiency. We…
Atmospheric water harvesting is urgently needed given increasing global water scarcity. Current sorbent-based devices that cycle between water capture and release have low harvesting rates. We envision a radically different multi-material…
The photocatalytic water-splitting process is thermodynamically challenging and requires catalysts with suitable band structures, as well as the presence of supporting cocatalysts. By considering the unique charge carrier mobility in…
Solid-state hydrogen storage materials are promising candidates for safe and compact hydrogen storage; however, data-driven discovery in this field remains limited by the availability of large-scale, well-curated datasets. Here, we present…
Photodetectors are key optoelectronic building blocks performing the essential optical-to-electrical signal conversion, and unlike solar cells, operate at a specific wavelength and at high signal or sensory speeds. Towards achieving high…
Over the last two decades the organic solar cell community has synthesised tens of thousands of novel polymers and small molecules in the search for an optimum light harvesting material. These materials were often crudely evaluated simply…
Renewable energy resources have emerged as the best alternatives to fossil fuel energy which are rapidly declining with time. Here, eight valence-electron count Half-Heusler(HH) alloys have been studied using reliable first principles…
Photoelectrochemical solar water splitting is a promising approach to convert solar energy into sustainable hydrogen fuel using semiconductor electrodes. Due to their visible light absorption properties, oxynitrides have shown to be…
Solid polymer electrolytes hold significant promise as materials for next-generation batteries due to their superior safety performance, enhanced specific energy, and extended lifespans compared to liquid electrolytes. However, the…
Streamlined prediction of the electronic properties of photoactive materials warrants a Density Functional Theory (DFT) based approach that (i) yields reliable bandgaps, (ii) is free of empirically tuned parameters, and (iii) exhibits low…
Computational materials discovery relies on the generation of plausible crystal structures. The plausibility is typically judged through density functional theory methods which, while typically accurate at zero Kelvin, often favor…
Generative models are revolutionizing materials discovery by enabling inverse design-direct generation of structures from desired properties. However, existing approaches often struggle to ensure inherent stability and symmetry while…
Rapid decline in fossil fuel energy necessitates the immediate need for renewable energy resources. Here, we report a previously unexplored class of nitrides AMN$_2$ keeping renewable energy applications in mind. Using a detailed structure…
The high-throughput (HT) computational method is a useful tool to screen high performance functional materials. In this work, using the deformation potential method under the single band model, we evaluate the carrier relaxation time and…
Liquid electrolytes are critical components of next-generation energy storage systems, enabling fast ion transport, minimizing interfacial resistance, and ensuring electrochemical stability for long-term battery performance. However,…