Related papers: Stability Engineering of Halide Perovskite via Mac…
Metal halide perovskites have shown extraordinary performance in solar energy conversion technologies. They have been classified as "soft semiconductors" due to their flexible corner-sharing octahedral networks and polymorphous nature.…
The stability of mixed halide perovskites against phase separation is crucial for their optoelectronic applications, yet difficult to rationalize due to the interplay of enthalpic, configurational, and dynamical effects. Here we present a…
The investigation of emerging non-toxic perovskite materials has been undertaken to advance the fabrication of environmentally sustainable lead-free perovskite solar cells. This study introduces a machine learning methodology aimed at…
Lead halide perovskites are a remarkable class of materials that have emerged over the past decade as being suitable for application in a broad range of devices, such as solar cells, light-emitting diodes, lasers, transistors, and memory…
Halide perovskites have emerged as one of the most interesting materials for optoelectronic applications due to their favorable properties, such as defect-tolerance and long charge carrier lifetimes, which are attributed to their dynamic…
Halide perovskites, with prototype cubic phase ABX3, undergo various phase transitions accompanied by rigid rotations of corner-sharing BX6 octahedra. Using first-principles density functional theory calculations, we have performed a…
The efficiency and stability of halide perovskite-based solar cells and light-emitting diodes directly depend on the intricate dynamics of solid-solid crystallization[1-23]. In this study, we employ a multi-scale approach using random phase…
Transition metal perovskite chalcogenides, a class of materials with rich tunability in functionalities, are gaining increased attention as candidate materials for renewable energy applications. Perovskite oxides are considered excellent…
Perovskite light-emitting diodes (PeLEDs) have emerged as a strong contender for next-generation display and information technologies. However, similar to perovskite solar cells, the poor operational stability remains the main obstacle…
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…
Halide perovskite solar cells presented a unique opportunity to apply modern computational materials science techniques to an (initially) poorly understood new material. In this review, we recount the key understanding developed during the…
The great tunability of the properties of halide perovskites presents new opportunities for optoelectronic applications as well as significant challenges associated with exploring combinatorial chemical spaces. In this work, we develop a…
Chalcogenide perovskites have emerged as promising absorber materials for next-generation photovoltaic devices, yet their experimental realization remains limited by competing phases, structural polymorphism, and synthetic challenges. Here,…
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…
Bandgap tunability of lead mixed-halide perovskites makes them promising candidates for various applications in optoelectronics since they exhibit sharp optical absorption onsets despite the presence of disorder from halide alloying. Here…
Oxide perovskite materials of type ABO3 have a wide range of technological applications, such as catalysts in solid oxide fuel cells and as light-absorbing materials in solar photovoltaics. These materials often exhibit differential…
Organic-inorganic halide perovskites present a number of challenges for first-principles atomistic materials modelling. These `plastic crystals' feature dynamic processes across multiple length-scales and time-scales, which include: (i)…
Recent observations indicated that the photoelectric conversion properties of perovskite materials are intimately related to the presence of superlattice structures and other unusual nanoscale features in them. The low dimensional or mixed…
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…
Chalcogenide perovskites, particularly II-IV ABS3 compounds, are a promising class of materials for optoelectronic applications. However, these materials frequently exhibit instability in two respects: 1) a preference for structures…