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Machine-learning interatomic potentials (MLIPs) have enabled molecular dynamics at near ab initio accuracy, yet remain limited to energies and forces by construction, leaving electronic observables such as dipole moments and…
Material scientists are increasingly adopting the use of machine learning (ML) for making potentially important decisions, such as, discovery, development, optimization, synthesis and characterization of materials. However, despite ML's…
Two types of approaches to modeling molecular systems have demonstrated high practical efficiency. Density functional theory (DFT), the most widely used quantum chemical method, is a physical approach predicting energies and electron…
Perovskite solar cells are promising candidates for next-generation photovoltaics. However, their performance as multi-scale devices is determined by complex interactions between their constituent layers. This creates a vast combinatorial…
Despite the fundamental progress in autonomous molecular and materials discovery, data scarcity throughout chemical compound space still severely hampers the use of modern ready-made machine learning models as they rely heavily on the…
Halide perovskites are a promising class of materials for optoelectronic applications, due to their excellent optoelectronic performance. However, they suffer several dynamical degradation problems, the characterization of which is…
Despite the promising optoelectronic properties of methylammonium lead iodide (MAPbI3)-based perovskite solar cells (PSCs), their commercial viability is hindered by interfacial energy misalignment, suboptimal light absorption, and thermal…
The lead halide perovskites demonstrate huge potential for optoelectronic applications, high energy radiation detectors, light emitting devices and solar energy harvesting. Those materials exhibit strong spin-orbit coupling enabling…
The challenge of accurately predicting toxicity of industrial solvents used in perovskite synthesis is a necessary undertaking but is limited by a lack of a targeted and structured toxicity data. This paper presents a novel framework that…
The transition to sustainable energy has accelerated research into perovskite solar cells (PSCs) as promising candidates for next-generation photovoltaics. Despite their remarkable efficiencies, the commercialization of PSCs is hindered by…
Methylammonium lead iodide (CH3NH3PbI3) perovskite solar cell has produced a remarkable breakthrough in the photovoltaic history of solar cell technology because of its outstanding device based performance as a light-harvesting…
Hybrid organic-inorganic halide perovskites with the prototype material of CH$_{3}$NH$_{3}$PbI$_{3}$ have recently attracted intense interest as low-cost and high-performance photovoltaic absorbers. Despite the high power conversion…
While perovskite solar cells (PSCs) are now reaching high power conversion efficiencies (PCEs), further performance improvement requires a fine management and an optimization of the light pathway and harvesting in the cells. These go…
Biomass-derived hard carbon has become the most promising anode material for sodium-ion batteries (SIBs) due to its high capacity and excellent cycling stability. However, the effects of synthesis parameters and structural features on hard…
Efficiently designing lightweight alloys with combined high corrosion resistance and mechanical properties remains an enduring topic in materials engineering. To this end, machine learning (ML) coupled ab-initio calculations is proposed…
The material class of hybrid organic-inorganic perovskites has risen rapidly from a virtually unknown material in photovoltaic applications a short 7 years ago into a ~20% efficient thin-film solar cell material. As promising as this class…
Inorganic cesium lead iodide (CsPbI$_3$) perovskite solar cells (PSCs) have attracted enormous attention due to their excellent thermal stability and optical bandgap (~1.73 eV), well-suited for tandem device applications. However, achieving…
Hybrid Lead halide perovskites, despite having unique intrinsic properties with the possibility of flexible synthesis and device fabrication, still suffer from two fundamental issues, i.e. stability in external environment and toxicity due…
Solution-processed quantum dots (QDs) have a high potential for fabricating low cost, flexible and large-scale solar energy harvesting devices. It has recently been demonstrated that hybrid devices employing a single monovalent cation…
Perovskite solar cells (PSCs) have been considered as a next-generation disruptive photovoltaic technology, yet their advancement is constrained by the complexity of perovskite recipe with high-dimensional material and process design space.…