Related papers: OH$^-$ ions can reduce the iodide migration in MAP…
Ion transport properties in metal-halide perovskite still constitute a subject of intense research because of the evident connection between mobile defects and device performance and operation degradation. In the specific case of X-ray…
We present a first-principles study of the formation and migration of native defects in lithium hydride (LiH), a material of interest in hydrogen storage and lithium-ion batteries. We find that the negatively charged lithium vacancy and…
Hybrid perovskites with mixed organic cations such as methylammonium and formamidinium have attracted interest due to their improved stability and capability to tune their properties varying the composition. In this work we report on the…
Oxygen ion migration in Li2MnO3 was systematically studied by first-principles calculations. Hole polaron is found effective to lower the migration barrier of oxygen ion.
Ion migration in WO$_3$ is a critical process for various technological applications, such as in batteries, electrochromic devices and energy-efficient brain-inspired computing devices. In this study, we investigate the migration mechanisms…
Metal halide perovskite solar cells have gained widespread attention due to their high efficiency and high defect tolerance. The absorbing perovskite layer is as a mixed electron-ion conductor that supports high rates of ion and charge…
Previous studies of reverse-bias stability in perovskite solar cells have focused primarily on voltage controlled reverse-bias tests. Here we instead present an investigation of perovskite solar cell degradation under well-defined, constant…
Gradual reverse-bias breakdown in metal-halide perovskite diodes and solar cells is thought to originate from hole tunneling through steep bands in an ionic depletion region near the electron transport layer after positively charged iodine…
We perform a thorough structural search with the minima hopping method (MHM) to explore low-energy structures of methylammonium lead iodide. By combining the MHM with a forcefield, we efficiently screen vast portions of the configurational…
Hybrid organic-inorganic perovskites have been established as good candidate materials for emerging photovoltaics, with device efficiencies of over 22 % being reported. There are currently only two organic cations, methylammonium and…
Organic-inorganic hybrid perovskites such as methylammonium lead iodide (CH3NH3PbI3) are game-changing semiconductors for solar cells and light-emitting devices owing to their exceptionally long carrier lifetime and diffusion length.…
The efficiency of silicon solar cells gradually decreases in various environments, with humidity being a key factor contributing to this decline through moisture-induced degradation (MID) involving multiple mechanisms including encapsulant…
Highly-efficient solar cells containing lead halide perovskites are expected to revolutionize sustainable energy production in the coming years. Combining these next-generation solar panels with agriculture, can optimize land-use, but…
Interchange drive and cross-field transport of density filaments in quasi-neutral inhomogeneously magnetized electron-positron plasmas is shown to be strongly reduced by the presence of minority ions. Two mechanisms are identified for the…
Organic-inorganic metal halide perovskite devices have generated significant interest for LED, photodetector, and solar cell applications due to their attractive optoelectronic properties and substrate-choice flexibility1-4. These devices…
The hybrid perovskite CH3NH3PbI3 (MAPI) exhibits long minority-carrier lifetimes and diffusion lengths. We show that slow recombination originates from a spin-split indirect-gap. Large internal electric fields act on spin-orbit-coupled band…
Halide perovskites are highly promising light-harvesting materials with strong ionic character, enabling in principle the combination of a solar cell and a Li-ion battery in one integrated photo-battery device. Here, we investigate Li ions…
Metal halide perovskites possess many physical properties amenable to optoelectronic applications, whereas the realization of these potentials has been hampered by their environmental and electronic instabilities. The morphological and…
Halide perovskites make efficient solar cells due to their exceptional optoelectronic properties, but suffer from several stability issues. The characterization of the degradation processes is challenging because of the limitations in the…
We report first-principles simulation of polarization mechanisms in hydroxyapatite to explain the underlying mechanism behind the reported ion conductivities and polarization under electrical poling at elevated temperatures. It is found…