Related papers: A Computational Study of Organic Molecular Crystal…
Organic molecular crystals are ideally placed to become next-generation piezoelectric materials due to their diverse chemistries that can be used to engineer tailor-made solid-state assemblies. Using crystal engineering principles, and…
Photocatalytic water splitting represents a very promising but at the same time very challenging contribution to a clean and renewable route to produce hydrogen fuel. Developing efficient and cost-effective photocatalysts for water…
Water splitting reactions through photocatalysis is an efficient and sustainable technique for the generation of green energy. The photocatalyst's ability to effect simultaneous generation of hydrogen and oxygen, along with efficiency in…
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…
BaCe$_{0.25}$Mn$_{0.75}$O$_{3-\delta}$ (BCM), a non-stoichiometric oxide closely resembling a perovskite crystal structure, has recently emerged as a prospective contender for application in renewable energy harvesting by solar…
The use of eco-friendly materials for the environment has been addressed as a critical issue in the development of systems for renewable energy applications. In this regard, the investigation of organic photovoltaic (OPV) molecules for the…
Photocatalytic water splitting represents a pivotal pathway for converting solar energy into chemical energy, with the core challenge lying in the design and optimization of photocatalysts [1] . TiO2, as a quintessential photocatalytic…
Organic phototransistors (OPTs), compared to traditional inorganic counterparts, have attracted a great deal of interest because of their inherent flexibility, light-weight, easy and low-cost fabrication, and are considered as potential…
In this perspective, we discuss a novel water-splitting scenario, namely the direct oxidation of water molecules by organic photooxidants in hydrogen-bonded chromophore-water complexes. In comparison with the established scenario of…
Two-dimensional (2D) materials have emerged as promising candidates as photocatalytic materials due to their large surface areas and tunable electronic properties. In this work, we systematically design and screen a series of…
The solar water splitting process assisted by semiconductor photocatalysts attracts growing research interests worldwide for the production of hydrogen as a clean and sustainable energy carrier. Due to their optical and electrical…
Due to the energy supply pressure caused by non-renewable fuels as well as the environment-related issues, the efficient conversion of solar-chemical energy via photo-induced water splitting is one of the promising strategies to address the…
Crystal structure prediction is a long-standing challenge in materials science, with most data-driven methods developed for inorganic systems. This leaves an important gap for organic crystals, which are central to pharmaceuticals,…
We adapt the computational hydrogen electrode approach to explicitly account for photo-generated charges and use it to computationally screen for viable catalyst/co-catalyst combinations for photo-catalytic water splitting. The hole energy…
Data-driven methodologies for designing new materials are developing apace, yet advances for organic crystals have been infrequent. For organic crystals, the need to predict solid-state electronic properties from molecular structure alone…
Photocatalytic water splitting has emerged as a sustainable pathway for hydrogen production, leveraging sunlight to drive chemical reactions. This review explores the integration of density functional theory (DFT) with machine learning (ML)…
Organic molecular crystals are appealing for next-generation optoelectronic applications, most notably due to their multiexciton generation process that can increase the efficiency of photovoltaic devices. However, a general understanding…
Parametric nonlinear optical processes are instrumental in optical quantum technology for generating entangled light. However, the range of materials conventionally used for producing entangled photons is limited. Metal-organic frameworks…
To overcome current serious energy and environmental issues, photocatalytic water splitting holds great promise because it requires only solar energy as an energy input to produce hydrogen. Two-dimensional (2D) semiconductors and…
The compositional and structural flexibility of functionalised two-dimensional metal carbonitrides or MXenes has been exploited through a combinatorial search for new materials that can act as catalysts for photo-assisted water splitting by…