Related papers: Discovery and Engineering of Low Work Function Per…
Chalcogenide perovskites provide a promising avenue for non-toxic, stable thermoelectric materials. Here, thermal transport and thermoelectric properties of BaZrS$_3$ as a typical orthorhombic perovskite are investigated. An extremely low…
Materials that exhibit a low work function and therefore easily emit electrons into vacuum form the basis of electronic devices used in applications ranging from satellite communications to thermionic energy conversion. W-Ba-O is the…
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…
Organo-lead halide perovskite materials have opened up a great opportunity to develop high performance photodetectors because of their superior optoelectronic properties. The main issue with perovskite-only photodetector is severe carrier…
Oxide perovskite materials of type ABO3 have a wide range of technological applications, such as catalysts in solid oxide fuel cells and as light-absorbing materials in solar photovoltaics. These materials often exhibit differential…
This work is aimed to study mixed-cation (hybrid methyl ammonium plus inorganic cations) halide perovskites using first principles Density Functional Theory (DFT) formalism in order to find their potential applications in perovskite based…
Optimizing selective contact layers in photovoltaics is necessary to yield high performing stable devices. However, this has been difficult for perovskites due to their complex interfacial defects that affect carrier concentrations in the…
Halide perovskite-based photodiodes are promising for efficient detection across a broad spectral range. Perovskite absorber thin-films have a microcrystalline morphology, characterized by a high density of surface states and defects at…
Metal halide perovskites, a class of cost-effective semiconductor materials, are of great interest for modern and upcoming display technologies that prioritize the light-emitting diodes (LEDs) with high efficiency and excellent color…
We use a combination of symmetry arguments and first-principles calculations to explore the connection between structural distortions and ferroelectricity in the perovskite family of materials. We explain the role of octahedral rotations in…
BaZrS3 is a chalcogenide perovskite that has shown promise as a photovoltaic absorber, but its performance is limited because of defects and impurities that have a direct influence on carrier concentrations. Functional dopants that show…
Multiferroics are a unique class of materials where magnetic and ferroelectric orders coexist. The research on multiferroics contributes significantly to the fundamental understanding of the strong correlations between different material…
In this work, density functional theory (DFT) is used to find out the ground state structures of A2AuScX6 (A= Cs, Rb; X= Cl, Br, I) double Perovskite (DP) halides for the first time. The DP A2AuScX6 halides were studied for their structural…
The structural, elastic, magnetic properties, as well as electronic structure and chemical bonding picture of new oxide 3d1-perovskite BaVO3, recently synthesized, were systematically investigated involving the first-principles FLAPW-GGA…
Perovskite compounds have the potential to harvest solar energy as well as exploit the thermoelectric potential of a number of available materials. Here, we present the electronic, structural, thermoelectric, and optical properties of…
Paper offers a low-cost and widely available substrate for electronics. It posses alternative characteristics to silicon, as it shows low density and high-flexibility, together with biodegradability. Solution processable materials, such as…
There has been growing interest in perovskite BaSnO3 due to its desirable properties for oxide electronic devices including high electron mobility at room temperature and optical transparency. As these electronic and optical properties…
Accurate prediction of electronic band gaps in halide perovskites using density functional theory is crucial for optoelectronic applications. Standard hybrid functionals like HSE and PBE0 are becoming computationally accessible, yet can…
All-inorganic halide perovskites have attracted a great interest as a promising light harvester of perovskite solar cells due to their enhanced chemical stability. In this work we investigate the material properties of solid solutions…
Organic-inorganic hybrid double perovskites have attracted increasing interest in the commercialization of lead-free and nontoxic perovskites due to their unique optoelectronic properties compared with inorganic perovskites. In this study,…