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Metal halide perovskites (MHPs) are low-temperature processable hybrid semiconductor materials with exceptional performances that are revolutionizing the field of optoelectronic devices. Despite their great potential, commercial deployment…
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.…
Two-dimensional halide perovskite nanoplatelets (NPLs) have exceptional light-emitting properties, including wide spectral tunability, ultrafast radiative decays, high quantum yields (QY), and oriented emission. To realize efficient…
Cs2AgBiBr6 (CABB) has been proposed as a promising non-toxic alternative to lead halide perovskites. However, low charge carrier collection efficiencies remain an obstacle for the incorporation of this material in optoelectronic…
Interaction between hydrogen (H) and metals is central to many materials problems of scientific and technological importance. Chief among them is the development of H storage and H-resistant materials. H segregation or trapping at lattice…
The behavior of charge carriers in polar materials is governed by electron-phonon interactions, which affect their mobilities via phonon scattering and may localize carriers into self-induced deformation fields, forming self-trapped…
In many organic molecules the strong coupling of excess charges to vibrational modes leads to the formation of polarons, i.e., a localized state of a charge carrier and a molecular deformation. Incoherent hopping of polarons along the…
The outstanding performance of organic-inorganic metal trihalide solar cells benefits from the exceptional photo-physical properties of both electrons and holes in the material. Here, we directly probe the free-carrier dynamics in Cs-doped…
Phonon-polaritons are electromagnetic waves resulting from the coherent coupling of photons with optical phonons in polar dielectrics. Due to their exceptional ability to confine electric fields to deep subwavelength scales with low loss,…
Antimony Selenide (Sb$_2$Se$_3$) is an attractive candidate of photovoltaics with not yet satisfying efficiency. Beside defects, polaron formation originated from lattice distortion was proposed to account for trapping free carriers, and…
In semiconductors, exciton or charge carrier diffusivity is typically described as an inherent material property. Here, we show that the transport of excitons (i.e., bound electron-hole pairs) in CsPbBr3 perovskite nanocrystals (NCs)…
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…
Understanding the formation of lead halide (LH) perovskite solution precursors is crucial to gain insight into the evolution of these materials to thin films for solar cells. Using density-functional theory in conjunction with the…
It is well known that at zero temperature and in the absence of electron-phonon coupling, the presence of an electric field leads to localization of carriers residing in a single band of finite bandwidth. We implement the Self-Consistent…
The room temperature carrier mobility in atomically thin 2D materials is usually far below the intrinsic limit imposed by phonon scattering as a result of scattering by remote charged impurities in its environment. We simulate the charged…
Three-dimensional topological insulators harbour metallic surface states with exotic properties. In transport or optics, these properties are typically masked by defect-induced bulk carriers. Compensation of donors and acceptors reduces the…
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…
In hybrid lead halide perovskites, the coupling between photogenerated charges and the ionic degrees of freedom plays a crucial role in defining the intrinsic limit of carrier mobility and lifetime. However, direct investigation of this…
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…
Chalcogenide perovskites (CPs) have emerged as promising materials for optoelectronic applications due to their stability, non-toxicity, small bandgaps, high absorption coefficients, and defect tolerance. Although transition metal-based…