Related papers: Predicting the thermodynamic stability of perovski…
Organohalide perovskite with a variety of surface structures and morphologies have shown promising potential owing to the choice of the type of heterostructure dependent stability. We systematically investigate and discuss the impact of…
Prediction of properties from composition is a fundamental goal of materials science and can greatly accelerate development of functional materials. It is particularly relevant for ferroelectric perovskite solid solutions where…
In this work, density functional theory (DFT) is used to find out the ground state structures of A2AuScX6 (A= Cs, Rb; X= Cl, Br, I) double Perovskite (DP) halides for the first time. The DP A2AuScX6 halides were studied for their structural…
Despite an artificial intelligence-assisted modeling of disordered crystals is a widely used and well-tried method of new materials design, the issues of its robustness, reliability, and stability are still not resolved and even not…
Halide perovskites have been extensively studied as materials of interest for optoelectronic applications. There is a major emphasis on ways to tailor the stability, defect behavior, electronic band structure, and optical absorption in…
Density Functional Theory (DFT) calculations have been widely used to predict the activity of catalysts based on the free energies of reaction intermediates. The incorporation of the state of the catalyst surface under the electrochemical…
Despite the rapid rise in perovskite solar cell efficiency, poor reproducibility remains a major barrier to commercialization. Film crystallization and device performance are highly sensitive to environmental factors during fabrication, yet…
Tin-based halide perovskites have emerged as promising lead-free alternatives for optoelectronic applications, yet their structural stability and phase behavior at finite temperatures remain challenging to predict. Here, we assess the…
Random forest (RF) regression model is used to predict the lattice constant, magnetic moment and formation energies of full Heusler alloys, half Heusler alloys, inverse Heusler alloys and quaternary Heusler alloys based on existing as well…
Hybrid organic-inorganic perovskites are exceedingly interesting candidates for new solar energy technologies, for both ground-based and space applications. However, their large-scale production is hampered by the lack of long-term…
Strongly correlated transition-metal perovskite oxides pose a fundamental challenge for electronic-structure theory and for large-scale, data-driven materials discovery. While DFT+DMFT provides a quantitatively accurate description of such…
Ordered oxygen vacancies (OOVs) in perovskites can exhibit long-range order and may be used to direct materials properties through modifications in electronic structures and broken symmetries. Based on the various vacancy patterns observed…
Metal-organic frameworks (MOFs) are porous materials formed by interconnected metal atoms via organic linkers, resulting in high surface area and tuneable porosity, making them exceptional candidates for CO2 capture. However, their…
Accurate prediction for the electronic structure properties of halide perovskites plays a significant role in the design of highly efficient and stable solar cells. While density functional theory (DFT) within the generalized gradient…
This paper presents the phase stability, opto-electronic and thermo-electric behavior of X2AuYZ6 (X = Cs, Rb; Z = Cl/Br/I) double perovskite halides by using the DFT method. The compounds belong to the cubic arrangement and are verified by…
The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending…
The outstanding optoelectronics and photovoltaic properties of metal halide perovskites, including high carrier motilities, low carrier recombination rates, and the tunable spectral absorption range are attributed to the unique electronic…
Lead-based perovskite solar cells have reached high efficiencies, but toxicity and lack of stability hinder their wide-scale adoption. These issues have been partially addressed through compositional engineering of perovskite materials, but…
Metal halide perovskites are attracting tremendous interest for a variety of optoelectronic applications. The ability to tune the perovskite bandgap by tweaking the chemical compositions opens up new applications as coloured emitters and as…
Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…