Related papers: Energy level alignment of vacancy-ordered halide d…
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…
Cesium based halide perovskites, such as CsPbI3 and CsSnI3, have emerged as exceptional candidates for next generation photovoltaic and optoelectronic technologies, but their practical application is limited by temperature dependent phase…
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…
Cs$_2$AgBiBr$_6$ exhibits promising photovoltaic and light-emitting properties, making it a candidate for next-generation solar cells and LED technologies. Additionally, it serves as a model system within the family of halide double…
Three-dimensional lead halide perovskites have surprised people for their defect-tolerant electronic and optical properties, two-dimensional lead halide layered structures exhibit even more puzzling phenomena: luminescent edge states in…
CsSnI$_3$ is widely studied as an environmentally friendly Pb-free perovskite material for optoelectronic device applications. To further improve material and device performance, it is important to understand the surface structures of…
The use of mixed cation absorber composition was considered as an efficient strategy to mitigate the degradation effects in halide perovskite solar cells. Despite the reports about partial stabilization at elevated temperatures, unfavorable…
Lead halide perovskites have emerged as highly efficient solar cell materials. However, to date, the most promising members of this class are polymorphs, in which a wide-band gap $\delta$ phase competes with the photoactive perovskite…
Metal halide perovskites (MHPs) are low-temperature processable hybrid semiconductor materials with exceptional performances that are revolutionizing the field of optoelectronic devices. Despite their great potential, commercial deployment…
Migration of halogen vacancies is one of the primary sources of phase segregation and material degradation in lead-halide perovskites. Here we use first principles density functional theory to compare migration energy barriers and paths of…
Stability is one of the key issues in mixed-halide perovskite alloys which are promising in emergent optoelectronics. Previous density-functional-theory (DFT) and machine learning studies indicate that the formation-energy convex hulls of…
Organic-inorganic halide perovskite solar cells have attracted much attention due to their low-cost fabrication, flexibility, and high-power conversion efficiency. More recent efforts show that the reduction from three- to two-dimensions…
All-inorganic halide perovskites have received a lot of attention as attractive alternatives to overcome the stability issues of hybrid halide perovskites that are commonly associated with organic cations. To find a compromise between the…
Halide perovskites are widely used as components of electronic and optoelectronic devices such as solar cells, light-emitting diodes (LEDs), optically pumped lasers, field-effect transistors, photodetectors, and $\gamma$-detectors. Despite…
Double perovskites of the form A_2BB'O_6 usually involve a transition metal ion, B, with a large magnetic moment, and a non magnetic ion B'. While many double perovskites are ferromagnetic, studies on the underlying model reveal the…
Layered halide perovskites are solution-processed natural heterostructures where quantum and dielectric confinement effects down to the nanoscale strongly influence the optical properties, leading to stabilization of bound excitons.…
A key challenge for the practical application of metal halide perovskites (MHPs) is the instability of the desired perovskite phase relative to the optically non-active $\delta$ phase. To determine the phase stability, we previously…
Using density functional theory (DFT)-based calculations, we propose a family of metastable, as-yet unmade V5+ and Cr6+ double perovskite compounds with low band gaps spanning much of the visible region of the solar spectrum. Through…
Electronic states of the hybrid perovskite enable their promising applications as distinctive optoelectronic materials. The understanding of their electronic structures and charge characters remains highly controversial. The electronic…
Metal halide perovskites have emerged as an exciting class of materials for applications in solar energy harvesting, optical devices, catalysis, and other photophysical applications. Many of the exciting properties of halide perovskites are…