Related papers: Computational Study of Defect variant Perovskites …
Despite significant advances in lead-free perovskite photovoltaics, achieving a balance among environmental safety and high optoelectronic performance remains challenging. The inorganic double perovskite Cs2AgBiBr6 has emerged as a…
Hybrid organic-inorganic halide perovskites have emerged as a disruptive new class of materials, exhibiting optimum properties for a broad range of optoelectronic applications, most notably for photovoltaics. The first report of highly…
We present a detailed many-body ab initio study of the valence-skipper RbTlCl$_{3}$ perovskite compound for photovoltaic (PV) applications. The electronic and optical properties, both with and without spin-orbit coupling, have been…
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…
We have investigated the structural, mechanical, electronic and optical properties of Rb-based cubic perovskite RbBaX$_3$ (X = F, Cl, Br, I) under hydrostatic pressure, using first-principle density functional theory (DFT). All RbBaX$_3$…
The great tunability of the properties of halide perovskites presents new opportunities for optoelectronic applications as well as significant challenges associated with exploring combinatorial chemical spaces. In this work, we develop a…
Lead-free chalcogenide perovskites are emerging as game-changers in the race for sustainable, high-performance photovoltaics. These materials offer a perfect trifecta: non-toxic elemental composition, exceptional phase stability, and…
One effective way to prevent toxicity and improve the stability of materials for photovoltaic applications is to exclude lead and organic molecules from perovskite materials. Specifically, the CsSn1-xGexI3 appears to be a promising…
Lead-free double perovskite materials (viz. Cs$_2$AgInCl$_6$) are being explored as stable and non-toxic alternatives of lead halide perovskites. In order to expand the optical response of Cs$_2$AgInCl$_6$ in visible region, we report here…
We predict the structural, electronic and optic properties of the inorganic Ge-based halide perovskites AGeX3 (A = Cs, Rb; X = I, Br, Cl) by using first-principles method. In particular, absolute electronic energy band levels are calculated…
We investigate the structural, mechanical, and thermoelectric properties of lead-free double halide perovskites Cs2TeX6 (X = Cl, Br, I) using first-principles calculations and semiclassical Boltzmann transport theory. The HSE06 band gap is…
This paper has been published in Bulletin of the Chemical Society of Japan, which can be viewed at the following URL: http://doi.org/10.1246/bcsj.20150110 Cs2SnI6, a variant of perovskite CsSnI3, is expected for a photovoltaic material.…
Point defect tolerance in materials, which extends operational lifetime, is essential for societal sustainability, and the creation of a framework to design such properties is a grand challenge in the material sciences. Using three…
Novel halide perovskites with improved stability and optoelectronic properties can be designed via composition engineering at cation and/or anion sites. Data-driven methods, especially high-throughput first principles computations and…
We demonstrated crystal structures, magnetic, optical, and photocatalytic properties of the B-site substituted double perovskite Ba$_{2}$Pr(Bi$_{1-x}$Sb$_{x}$)O$_{6}$ ($x$=0, 0.1, 0.2, 0.5 and 1.0) synthesized by the citrate pyrolysis…
Electronic and stability properties of quasi-2D alkylammonium perovskites are investigated using density functional theory (DFT) calculations and validated experimentally on selected classes of compounds. Our analysis is focused on…
Owing to the increasing popularity of lead-based hybrid perovskites for photovoltaic (PV) applications, it is crucial to understand their defect physics and its influence on their optoelectronic properties. In this work, we simulate various…
The ideal band gap for a photovoltaic active layer for the solar spectrum is around 1.3 eV. However oxides with such values are rare. One of the most studied oxides to date as a photovoltaic active layer is the cuprous oxide Cu2O. Its band…
Extensive efforts have been undertaken on the photoelectric physics of hybrid organolead halide perovskites to unveil the reason for the attractive photovoltaic performance. Yet, the resulting evidences are far from being fully conclusive.…
We develop a computationally efficient scheme to accurately determine finite-temperature band gaps. We here focus on materials belonging to the class ABX3 (A = Rb, Cs; B = Ge, Sn, Pb; and X = F, Cl, Br, I), which includes halide…