Related papers: Electronic Structure and Optical Properties of Tin…
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…
Metal halide perovskites (MHPs) combine extraordinary optoelectronic properties with chemical and mechanical properties not found in their semiconductor counterparts. For instance, they exhibit optoelectronic properties on par with…
A theoretical investigation was conducted on Na-based fluoro-perovskites NaYF3 (Y = Sc, Ti) to examine their structural, optical, electronic, and mechanical characteristics for the first time. These cubic compounds exhibit structural…
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.…
The 2D/3D construction of hybrid perovskite interfaces is gaining increasing attention due to their enhanced stability towards degradation without compromising the corresponding solar cell efficiency. Much of it is due to the interfacial…
The effects of local B-cation (Ti, Zr) distribution and octahedral tilting on the pre-edge structure in the Ti X-ray absorption K-spectra of the CaTi1-xZrxO3 perovskite solid solutions were investigated. Experimental spectra for the…
Ruddlesden-Popper hybrid halide perovskite are quasi-two-dimensional materials with a layered structure and structural dynamics that are determined by the interplay between the organic and inorganic layers. While their optical properties…
The electronic orbital characteristics at the band edges plays an important role in determining the electrical, optical and defect properties of perovskite photovoltaic materials. It is highly desirable to establish the relationship between…
2D Ruddlesden Popper perovskites have been extensively studied for their exceptional optical and electronic characteristics while only a few studies have shed light on their mechanical properties. The existing literature mainly discusses…
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…
Following the recent surge of interest in n-doped strontium titanate as a possible blue light emitter, a time-resolved photoluminescence analysis was performed on nominally pure, Nb-doped and oxygen-deficient single-crystal SrTiO3 samples.…
Compared to first principles studies like DFT (physically accurate, computationally expensive), the TB approach allows the disentanglement of the region of interest, to wit the fermi level. This allows the creation of simplified, highly…
Metal halide perovskites represent a flourishing area of research, driven by both their potential application in photo-voltaics and optoelectronics, and for the fundamental science underpinning their unique optoelectronic properties. The…
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…
Perovskite-inspired materials have emerged as promising candidates for both outdoor and indoor photovoltaic applications owing to their favorable optoelectronic properties and reduced toxicity. Here, we employ the experimentally realized…
2D Ruddlesden-Popper perovskites are compelling platforms for quantum-confined optoelectronics. However, polar order in iodide composition remains rare under ambient conditions, and the mechanistic origin of anomalous photoluminescence in…
Lead-halide perovskites enjoy a number of remarkable optoelectronic properties. To explain their origin, it is necessary to study how electromagnetic fields interact with these systems. We address this problem here by studying two classical…
In pursuit of an all-inorganic non-toxic perovskite solar cell (PSC) with enhanced performance, we have investigated the rhombohedral phase of the germanium-based rubidium halide perovskites RbGeX$_3$ (X = Cl, Br, I). The structural…
Metal halide perovskites have shown extraordinary performance in solar energy conversion technologies. They have been classified as "soft semiconductors" due to their flexible corner-sharing octahedral networks and polymorphous nature.…
The structural, thermoelectric, and optical properties of $[NH_3-(CH_2)_4-NH_3]CdCl_4$ were studied using Density Functional Theory (DFT) within the ABINIT code. The GGA-PBE functional, plane wave pseudopotentials, a kinetic energy cutoff…