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Tailoring properties of hybrid perovskites by domain-width engineering with charged walls
摘要： Charged ferroelectric domain walls are fascinating electrical topological defects that can exhibit unusual properties. Here, in the search for novel phenomena, we perform and analyze first-principles calculations to investigate the effect of domain width on properties of domains with charged walls in the photovoltaic material consisting of methylammonium lead iodide hybrid perovskite. We report that such domains are stable and have rather low domain wall energy for any investigated width (that is, up to 13 lattice constants). Increasing the domain width first linearly decreases the electronic band gap from ?1.4 eV to about zero (which therefore provides an efficient band-gap engineering), before the system undergoes an insulator-to-metal transition and then remains metallic (with both the tail-to-tail and head-to-head domain walls being conductive) for the largest widths. All these results can be understood in terms of: (i) components of polarization along the normal of the domain walls being small in magnitude; (ii) an internal electric field that is basically independent of the domain width; and (iii) rather negligible charge transfer between walls. These findings deepen the knowledge of charged ferroelectric domain walls and can further broaden their potential for applications, particularly in the context of halide perovskites for photovoltaics.
关键词： charged ferroelectric domain walls,hybrid perovskites,photovoltaic materials,band-gap engineering,insulator-to-metal transition
更新于2025-09-23 15:19:57
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Dynamics of the photoinduced insulator-to-metal transition in a nickelate film
摘要： Material properties can be controlled via strain, pressure, chemical composition, or dimensionality. Nickelates are particularly susceptible due to their strong variations of the electronic and magnetic properties on such external stimuli. Here, we analyze the photoinduced dynamics in a single crystalline NdNiO3 film upon excitation across the electronic gap. Using time-resolved reflectivity and resonant x-ray diffraction, we show that the pump pulse induces an insulator-to-metal transition, accompanied by the melting of the charge order. Finally, we compare our results with similar studies in manganites and show that the same model can be used to describe the dynamics in nickelates, hinting towards a unified description of these photoinduced electronic ordering phase transitions.
关键词： resonant x-ray diffraction,nickelate,insulator-to-metal transition,charge order,photoinduced dynamics,time-resolved reflectivity
更新于2025-09-19 17:15:36
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Interplay between electronic and structural transitions in VO <sub/>2</sub> revealed by ellipsometry
摘要： Temperature-dependent spectroscopic ellipsometry measurements, combined with AFM investigations, have been performed to reveal the interplay between the structural and electronic phase transitions during the insulator-to-metal transition in VO2 thin films with different thicknesses. A comprehensive analysis of the macroscopic optical response in the framework of an anisotropic Bruggeman effective medium approximation yields the hysteretic shape evolution of the metallic inclusions and the changes in film roughness due to the structural transitions during a temperature cycle. The authors show that the structural modifications in the material across the transition affect the metallic cluster shape in the vicinity of the percolation threshold, leading to an altered absorption by the localized plasmon resonances. The structural changes are supported by AFM measurements and can be explained by the particular strain present in different films.
关键词： VO2,AFM,localized plasmon resonances,spectroscopic ellipsometry,Bruggeman effective medium approximation,insulator-to-metal transition
更新于2025-09-19 17:13:59