Related papers: ABO3 Perovskites' Formability Prediction and Cryst…
Hybrid perovskite solar cells, with their power conversion efficiency (PCE) exceeding 22%, have been representing a revolutionary concept for future energy power generation. Although listed among the Top 10 Emerging Technologies of 2016,…
Increasing photovoltaic conversion efficiency, or PCE, has proven to be a critical factor in the transition to renewable energy. There exist strong interdependencies between the perovskite crystals and multijunction architectures within…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
Perovskite materials have become ubiquitous in many technologically relevant applications, ranging from catalysts in solid oxide fuel cells to light absorbing layers in solar photovoltaics. The thermodynamic phase stability is a key…
We present the results of first-principles calculations on two possible terminations of the (001) surfaces of SrTiO3 (STO), BaTiO3 (BTO), and PbTiO3 (PTO) perovskite crystals. Atomic structure and the electronic configurations were…
Mixed-anion mixed-cation perovskites with (FAPbI$_3$)$_{1-x}$(MAPbBr$_3$)$_x$ composition have allowed record efficiencies in photovoltaic solar cells, but their atomic-scale behaviour is not well understood yet, in part because their…
Hybrid organic-inorganic perovskites, MAPbX3 (X= halogen), containing methylammonium (MA: CH3-NH3+) in the large voids conformed by the PbX6 octahedral network, are the active absorption materials in the new generation of solar cells.…
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…
A machine learning approach that we term the `Stochastic Replica Voting Machine' (SRVM) algorithm is presented and applied to a binary and a 3-class classification problems in materials science. Here, we employ SRVM to predict candidate…
Discovering new materials that efficiently catalyze the oxygen reduction and evolution reactions is critical for facilitating the widespread adoption of solid oxide fuel cell and electrolyzer (SOFC/SOEC) technologies. Here, we develop…
Piezoelectric materials are widely used in all kinds of industries such as electric cigarette lighters, diesel engines and x-ray shutters. However, discovering high-performance and environmentally friendly (e.g. lead-free) piezoelectric…
Efficiently predicting properties of porous crystalline materials has great potential to accelerate the high throughput screening process for developing new materials, as simulations carried out using first principles model are often…
Noncentrosymmetric materials play a critical role in many important applications such as laser technology, communication systems,quantum computing, cybersecurity, and etc. However, the experimental discovery of new noncentrosymmetric…
Hybrid AMX3 perovskites (A=Cs, CH3NH3; M=Sn, Pb; X=halide) have revolutionized the scenario of emerging photovoltaic technologies. Introduced in 2009 by Kojima et al., a rapid evolution very recently led to 15% efficient solar cells.…
Lead-free halide double perovskites are promising stable and non-toxic alternatives to methylammonium lead iodide in the field of photovoltaics. In this context, the most commonly used double perovskite is Cs$_2$AgBiBr$_6$, due to its…
The prediction of material structure from chemical composition has been a long-standing challenge in natural science. Although there have been various methodological developments and successes with computer simulations, the prediction of…
The performance of organometallic perovskite solar cells has rapidly surpassed that of both conventional dye-sensitised and organic photovoltaics. High power conversion efficiency can be realised in both mesoporous and thin-film device…
Perovskite photovoltaic technologies are approaching commercial deployment, yet single junction and tandem architectures both still have significant room to improve power conversion efficiency and stability. The ability to perform rapid…
In recent years, halide perovskite-based solar cells have received intensive attention, and demonstrated power conversion efficiency as high as 25.8%. With regard to the toxicity of Pb and the instability of organic elements, all inorganic…
Lead poisoning and notorious ambient instability in lead-based halide perovskites pave the way for the exploration of alternative materials for affordable and efficient solar cell fabrication. An important prerequisite to this end is the…