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Combinatorial and guided screening of materials space with density-functional theory and related approaches has provided a wealth of hypothetical inorganic materials, which are increasingly tabulated in open databases. The OPTIMADE API is a…
Lead-halide perovskites are a promising material platform as semiconductors in next-generation solar cells because of their solution processability, defect tolerance, and tunable optoelectronic properties. While iodide-bromide perovskite…
A detailed first-principle study has been performed to evaluate the electronic and optical properties of single-layer (SL) transition metal dichalcogenides (TMDCs) (MX${}_2$; M= transition metal such as Mo, W and X= S, Se, Te), in the…
Paper offers a low-cost and widely available substrate for electronics. It posses alternative characteristics to silicon, as it shows low density and high-flexibility, together with biodegradability. Solution processable materials, such as…
Halide perovskites is a new class of semiconductors with exceptional optoelectronic properties. Among many advantages offered by halide perovskites, the bandgap energy can be tuned in a much broader range than what was possible in…
Planning under partial observability is an essential capability of autonomous robots. The Partially Observable Markov Decision Process (POMDP) provides a powerful framework for planning under partial observability problems, capturing the…
Semiconductor coupled quantum dots provide a unique opportunity of tuning bandgaps by tailoring band offsets, making them ideal for photovoltaic and other applications. Here, we have studied stability, trends in the band gap, band offsets,…
Machine-learning models are capable of capturing the structure-property relationship from a dataset of computationally demanding ab initio calculations. Over the past two years, the Organic Materials Database (OMDB) has hosted a growing…
Quaternary III-V semiconductors are one of the major promising material classes in optoelectronics. The bandgap and its character, direct or indirect, are the most important fundamental properties determining the performance and…
Two critical limitations of organic-inorganic lead halide perovskite materials for solar cells are their poor stability in humid environments and inclusion of toxic lead. In this study, high-throughput density functional theory (DFT)…
The term defect tolerance (DT) is used often to rationalize the exceptional optoelectronic properties of Halide Perovskites (HaPs) and their devices. Even though DT lacked direct experimental evidence, it became a "fact" in the field. DT in…
Photo- and charge-carrier induced ion migration is a major challenge when utilizing metal halide perovskite semiconductors for optoelectronic applications. For mixed iodide/bromide perovskites, the compositional instability due to light- or…
Density functional theory (DFT) based calculations have been conducted to draw a broad picture of pressure induced band structure evolution in various phases of organic and inorganic halide perovskite materials. Under a wide range of…
In this article, we report, for the first time, broadband multifunctional metasurfaces with more than four distinct functionalities. The constituent meta-atoms combine two different phase change materials, $\mathrm{VO_2}$ and…
The discovery of double perovskites A2B(I)B(III)X6 (A=monovalent cation; B(I)/B(III) = metal cation; X = halogen) as Pb(II)-free alternatives has attracted widespread attention, making it possible to introduce d-block metal cations (e.g.,…
Chalcogenide perovskites have emerged as promising lead free materials for photovoltaic and thermoelectric applications. Among them, BaZrS3 has attracted particular attention due to its thermal and chemical stability, favorable…
Probabilistic computing has emerged as a viable approach to solve hard optimization problems. Devices with inherent stochasticity can greatly simplify their implementation in electronic hardware. Here, we demonstrate intrinsic stochastic…
"Realistic modeling" is a new direction of electronic structure calculations, where the main emphasis is made on the construction of some effective low-energy model entirely within a first-principle framework. Ideally, it is a model in…
Lead-free vacancy-ordered perovskites (VOHPs) such as Cs2SnCl6 have emerged as promising materials for optoelectronic applications but typically suffer from wide band gaps and low photoluminescence quantum yields (PLQY). In this work, the…
Organic photovoltaic (OPV) materials offer a promising path toward sustainable energy generation, but their development is limited by the difficulty of identifying high performance donor and acceptor pairs with strong power conversion…