Related papers: Decoupled molecular and inorganic framework dynami…
Understanding the mechanisms of UV-induced degradation is crucial for enhancing the UV stability of perovskite solar cells. The UV-driven structural dynamics of CH3NH3PbI3 (MAPbI3) are investigated using real-time TDDFT simulations,…
Under external stimuli, lead halide perovskites exhibit large atomic fluctuations, impacting optical and electron transport properties that affect device performance in operational settings. However, a thorough understanding of the atomic…
The potential of lead-halide perovskites for realistic applications is currently hindered by their limited long-term stability under functional activation. While the role of lattice flexibility in the thermal response of perovskites has…
Organic-inorganic layered perovskites are two-dimensional quantum wells with layers of lead-halide octahedra stacked between organic ligand barriers. The combination of their dielectric confinement and ionic sublattice results in excitonic…
Halide perovskites exhibit unpredictable properties in response to environmental stressors, due to several composition-dependent degradation mechanisms. In this work, we apply data visualization and machine learning (ML) techniques to…
The facile synthesis and electronic properties of two-dimensional hybrid organic-inorganic perovskites (2D HOIPs) make these self-assembled systems an important class of energy materials. The basic building blocks of these materials include…
The exceptional optoelectronic properties of metal halide perovskites (MHPs) are presumed to arise, at least in part, from the peculiar interplay between the inorganic metal-halide sublattice and the atomic or molecular cations enclosed in…
Hybrid halide perovskites exhibit nearly 20% power conversion efficiency, but the origin of their high efficiency is still unknown. Here, we compute the shift current, a dominant mechanism of bulk photovoltaic (PV) effect for ferroelectric…
Open circuit voltage decay measurements are performed on methylammonium lead iodide (CH3NH3PbI3) perovskite solar cells to investigate the charge carrier recombination dynamics. The measurements are compared to the two reference…
Hybrid halide perovskite semiconductors exhibit complex, dynamical disorder while also harboring properties ideal for optoelectronic applications that include photovoltaics. However, these materials are structurally and compositionally…
It is unmistakably paradoxical that the weakest point of the photoactive organic-inorganic hybrid perovskite is its instability against light. Why and how perovskites break down under light irradiation and what happens at the atomistic…
Hybrid halide perovskites (HHPs) have attracted significant attention due to their remarkable optoelectronic properties that combine the advantages of low cost-effective fabrication methods of organic-inorganic materials. Notably,…
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…
Strong deviations in the finite temperature atomic structure of halide perovskites from their average geometry can have profound impacts on optoelectronic and other device-relevant properties. Detailed mechanistic understandings of these…
The hybrid perovskite CH3NH3PbX3 (X= Cl, Br, I) is a promising material for developing novel optoelectronic devices. Owing to the intrinsic non-layer structure, it remains challenging to synthesize molecularly thin CH3NH3PbX3 with large…
The performance of perovskite solar cells recently exceeded 15% solar-to-electricity conversion efficiency for small-area devices. The fundamental properties of the active absorber layers, hybrid organic-inorganic perovskites formed from…
Cuprous oxide has been conceived as a potential alternative to traditional organic hole transport layers in hybrid halide perovskite-based solar cells. Device simulations predict record efficiencies using this semiconductor, but…
The laser-induced alignment-and-orientation (A&O) dynamics of the prolate symmetric top CH$_3$X (X = F, Cl, Br, I) molecules is investigated, with particular emphasis on the effect of halogen substitution on the rotational constants, dipole…
Lead halide perovskites (LHPs) are promising materials for opto-electronics and photovoltaics, thanks to favorable characteristics and low manufacturing costs enabled by solution processing. In light of this, it is crucial to assess the…
The excitons in the orthorhombic phase of the perovskite CH$_3$NH$_3$PbI$_3$ are studied using the effective mass approximation. The electron-hole interaction is screened by a distance-dependent dielectric function, as described by the…