相关论文: A Unified microscopic picture of cation and anion …
We analyze the quantum transport properties of MAPbI3 within a tight-binding model. Charge carriers are strongly scattered by the Fr\"ohlich interaction with longitudinal optical phonon modes. This limits their mobilities at room…
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…
Halide segregation in metal halide perovskites limits their bandgap tunability and hinders their adoption in tandem solar cells and light emitting diodes. Here, we reveal the thermodynamic driving force behind halide segregation in mixed…
Investigation of the inherent field-driven charge transport behaviour of 3D lead halide perovskites has largely remained a challenging task, owing primarily to undesirable ionic migration effects near room temperature. In addition, the…
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…
Mixed-halide perovskites offer a route to enhance phase stability and modify optoelectronic properties. Here, we use large-scale molecular dynamics simulations with a reactive force field to investigate defects in…
Here we develop a microscopic approach aimed at the description of a suite of physical effects related to carrier transport in, and the optical properties of, halide perovskites. Our theory is based on the description of the nuclear…
This paper presents a multiscale approach to evaluate perovskite solar cell performance which determines material properties at the atomistic scale with first-principles calculations, and applies them in macro-scale device models. This work…
Halide pervoskites are an important class of semiconducting materials which hold great promise for optoelectronic applications. In this work we investigate the relationship between vibrational anharmonicity and dynamic disorder in this…
This paper presents a first step toward a pragmatic phenomenological multiscale approach to evaluate perovskite solar cell performance which determines material properties at the atomistic scale with first-principles calculations, and…
Metal halide perovskites exhibit coupled electronic and ionic properties that determine their photovoltaic performance and operational stability. Understanding and quantifying ionic transport are therefore essential for advancing perovskite…
The migration motion of defects in metal halide perovskites quantum dots (MHPQDs) results in charge-carrier trapping become more complicated. We study two-step trapping mediated by mobile defects between the ground state of MHPQDs and a…
The charge transport properties of hybrid halide perovskites are investigated with a combination of density functional theory including van der Waals interaction and the Boltzmann theory for diffusive transport in the relaxation time…
Organic-inorganic semiconductors, which adopt the perovskite crystal structure, have perturbed the landscape of contemporary photovoltaics research. In this Account, we discuss the internal motion of methylammonium lead iodide…
Predicting and explaining charge carrier transport in halide perovskites is a formidable challenge because of the unusual vibrational and electron-phonon coupling properties of these materials. This study explores charge carrier transport…
Despite their puzzling vibrational characteristics that include strong signatures of anharmonicity and thermal disorder already around room temperature, halide perovskites exhibit favorable optoelectronic properties for applications in…
Organic-inorganic hybrid perovskites (OIHPs) exhibiting exceptional photovoltaic and optoelectronic properties are of fundamental and practical interest, owing to their tunability and low manufacturing cost. For practical applications,…
The long charge carrier lifetime of the hybrid organic-inorganic perovskites (HOIPs) is the key for their remarkable performance as a solar cell material. The microscopic mechanism for the long lifetime is still in debate. Here, by using…
Organic-inorganic hybrid perovskite architecture could serve as a robust platform for materials design to realize functionalities beyond photovoltaic applications. We explore caloric effects in organometal halide perovskites, taking…
Hybrid halide perovskites are currently under intense investigation due to their potential applications in optoelectronics and solar cells. Among them, MAPbI$_3$ where MA stands for the methylammonium cation, exhibits ideal properties for…