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Halide perovskites have emerged as promising materials for next-generation photovoltaics, laser sources and X-ray detectors. There is intense debate as to whether some photoactive halide perovskites exhibit ferroelectric behaviour and…
The past several years has witnessed a surge of interest in organometallic trihalide perovskites, which are at the heart of the new generation of solid-state solar cells. Here, we calculated the static conductivity of charged domain walls…
Halide perovskites are known for their rich phase diagram and superior performance in diverse optoelectronics applications. The latter property is often attributed to the long electron-hole recombination time, whose underlying physical…
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…
The lead halide perovskites demonstrate huge potential for optoelectronic applications, high energy radiation detectors, light emitting devices and solar energy harvesting. Those materials exhibit strong spin-orbit coupling enabling…
Light emission and detection are the two fundamental attributes of optoelectronic communication systems. Until now, both functions have been demonstrated using the p-n diode which is exploited across a wide range of applications. However,…
Among all-inorganic halide perovskites, the only known ferroelectrics are the family of CsGeX$_3$ (X = Cl, Br, I). Here, we study their ferroelectric domain walls (DWs) and common point defects by density functional theory (DFT)…
All inorganic halide perovskites offer promising optoelectronic properties at low cost, but their structural softness and thermal instability limit applications. Density functional theory using the FP-LAPW method (WIEN2k) was used to study…
Ferroelectric all-inorganic halide perovskites nanocrystals with both spontaneous polarizations and visible light absorption are promising candidates for designing functional ferroelectric photovoltaic devices. Three dimensional halide…
The role of data in modern materials science becomes more valuable and accurate when effects such as electron-phonon coupling and anharmonicity are included, providing a more realistic representation of finite-temperature material behavior.…
Domain wall morphologies in ferroelectrics are believed to be largely shaped by electrostatic forces. Here, we show that for conducting domain walls, the morphology also depends on the details of the charge-carrier band structure. For…
Domain walls in ferroelectrics exhibit a plethora of phases and functionalities not found in the bulk. The interplay of electrostatic, chemical, topological, and distortive inhomogeneities at the walls can be so complex, however, that this…
The spectacular performance of halide perovskites in optoelectronic devices is rooted in their tolerance to defects. Previous studies showed that defects in these materials generate shallow electronic states. However, how these shallow…
Natural interfaces in ferroic oxides have developed into versatile playgrounds for studying electronic correlation effects in 2D systems. The microscopic origin of the emergent local electronic properties is often debated, however, as…
Electron-phonon coupling was believed to govern the carrier transport in halide perovskites and related phases. Here we demonstrate that electron-electron interaction plays a direct and prominent role in the low-temperature electrical…
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…
Lead-halide perovskites emerged as novel semiconducting materials suitable for a variety of optoelectronic applications. However, fabrication of reliable perovskite field-effect transistors (FETs), the devices necessary for the fundamental…
Halide perovskite semiconductors respond to electric fields in a way that varies across time and length scales. We discuss the microscopic processes that give rise to the macroscopic polarization of these materials, ranging from the optical…
Phase transitions in metal halide perovskites triggered by external provocations produce significantly different material properties, providing a prodigious opportunity for a comprehensive applications. In the present study, the first…
Domain walls in ferroelectric oxides provide fertile ground for the development of next-generation nanotechnology. Examples include domain-wall-based memory, memristors, and diodes, where the unusual electronic properties and the quasi-2D…