Related papers: Optoelectronic and stability properties of quasi-2…
We investigate the electronic structure of highly conducting perovskite SrMoO$_{3}$ using valence band photoemission spectroscopy and electronic structure calculations. Large intensity corresponding to coherent feature close to Fermi level…
In the development of highly efficient photovoltaic cells, solid perovskite systems have demonstrated unprecedented promise, with the figure of merit exceeding nineteen percent of efficiency. In this paper, we investigate the optical and…
Several organic cations have been used to passivate perovskite films; however, selecting the optimal cation remains challenging. In this work, we carried out density functional theory calculations to understand the effects induced by 17…
Recent breakthroughs in vacancy-ordered double perovskite hydride materials have underscored their significant potential for integration into next-generation high-capacity hydrogen energy storage systems. We perform extensive first…
Halide double perovskites are an emerging class of semiconductors with tremendous chemical and electronic diversity. While their bandstructure features can be understood from frontier-orbital models, chemical intuition for optical…
Hydrogen uptake in brownmillerite perovskites A2B2O5 offers an (electro)chemically accessible route to tune functional properties, but mechanistic understanding and design rules for hydrogen-responsive oxides remain limited. Here we employ…
Determining the strength of electronic correlations of correlated electrons plays important roles in accurately describing the electronic structures and physical properties of transition-metal (TM) perovskite oxides. Here, we study the…
Hybrid organic-inorganic perovskites are exceedingly interesting candidates for new solar energy technologies, for both ground-based and space applications. However, their large-scale production is hampered by the lack of long-term…
Two dimensional Ruddlesden Popper (2D) RP hybrid perovskites exhibit substantially higher chemical and structural stability than their three dimensional (3D) counterparts, positioning them as promising candidates for next generation…
Double perovskite halides are emerging as promising materials for a wide range of applications, particularly in renewable energy technologies such as solar cell devices, thereby contributing to addressing global energy demands. In this…
Vacancy ordered halide perovskites have been extensively investigated as promising lead-free alternatives to halide perovskites for various opto-electronic applications. Among these Cs$_{2}$TiBr$_{6}$ has been reported as a stable absorber…
Recently synthesized quadruple perovskite CuCu$_3$Fe$_2$Re$_2$O$_{12}$ possesses strong ferromagnetism and unusual electron properties, including enhanced electronic specific heat. Application of the first principles electronic structure…
Two critical limitations of organic-inorganic lead halide perovskite materials for solar cells are their poor stability in humid environments and inclusion of toxic lead. In this study, high-throughput density functional theory (DFT)…
Chalcogenide perovskites are an emerging class of photovoltaic absorbers offering stable, lead-free structures and promising optoelectronic properties. To date, the literature on chalcogenide perovskites has focused primarily on fully…
A detailed study of the high-pressure structural properties, lattice dynamics and band structures of perovskite structured fluorides KZnF3, CsCaF3 and BaLiF3 has been carried out by means of density functional theory. The calculated…
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$_3$…
In the last decade, hybrid organic-inorganic halide perovskites have emerged as a new type of semiconductor for photovoltaics and other optoelectronic applications. Unlike standard, tetrahedrally bonded semiconductors (e.g. Si and GaAs),…
First principle calculations were performed to study the ground state electronic properties of Barium titanate within the density functional theory (DFT). In our DFT computations, we used Vosko-Wilk-Nusair correlation energy functional and…
Realizing semiconductors with high symmetry of their crystallographic structures has been a virtue of inorganic materials and has resulted in novel physical behaviors. In contrast, hybrid (organic and inorganic) crystals such as…
The discovery of stable, lead-free halide perovskites for optoelectronic applications is constrained by vast compositional space and limited interpretability of conventional screening approaches. We present a genome-guided, physics-informed…