Related papers: Optoelectronic and stability properties of quasi-2…
We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…
Double perovskite Bi$_2$FeCrO$_6$, related with BiFeO$_3$, is very interesting because strong ferroelectricity and high magnetic Curie temperature beyond room temperature are observed in it. However, existing density-functional-theory (DFT)…
Metal halide perovskites have shown great performance as solar energy materials, but their outstanding optoelectronic properties are paired with unusually strong anharmonic effects. It has been proposed that this intriguing combination of…
2D metal halide perovskites have enabled significant stability improvements in perovskite devices, particularly in resistance to moisture. However, some 2D perovskites are even more susceptible to photooxidation compared to 3D perovskites.…
Silver-based chalcohalide anti-perovskites (CAP), Ag$_{3}$BC (B = S, Se; C = Cl, Br, I), represent an emerging family of energy materials with intriguing optoelectronic, vibrational and ionic transport properties. However, the structural…
Metal-halide semiconductors have great potential for real-life photovoltaic applications; however, surface defects induce several challenges to the thermodynamic stability. Here, we employed density functional theory calculations within van…
The performance of perovskite solar cells recently exceeded 15% solar-to-electricity conversion efficiency for small-area devices. The fundamental properties of the active absorber layers, hybrid organic-inorganic perovskites formed from…
In the present study we have investigated the structural properties, electronic band dispersion, elastic constants, acoustic behavior, phonon spectrum, optical properties, and a number of thermophysical parameters of binary topological…
In this work, we used the density functional calculation (DFT) implemented in the Quantum Espresso software, using the approximations (GGA, GGA+U) to illustrate the electronic and magnetic properties of the perovskite CaMnO$_3$. It has been…
Since perovskite solar cells have attracted a lot of attentions over the past years, the enhancement of their optical absorption and current density are among the basic coming challenges. For this reason, first, we have studied structural…
The importance of electronic correlation effects in the layered perovskite Sr$_2$RuO$_4$ is evidenced. To this end we use state-of-the-art LDA+DMFT (Local Density Approximation + Dynamical Mean-Field Theory) in the basis of Wannier…
Using density functional theory (DFT) within the local density approximation (LDA), we calculate the physical and electronic properties of PbTiO3 (PTO) and a series of hypothetical compounds PbTiO3-xSx x = 0.2, 0.25, 0.33, 0.5, 1, 2, and 3…
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…
2D Ruddlesden - Popper perovskites are promising candidates for energy harvesting applications due to their tunable optical properties and excellent ambient stability. Moreover, they are solution-processable and compatible with upscalable…
The results of electronic structure calculations for a variety of palladium hydrides are presented. The calculations are based on density functional theory and used different local and semilocal approximations. The thermodynamic stability…
Wide bandgap semiconductors (WBGs) are predicted to be the potential materials for energy generation and storing. In this work, we used density functional theory (DFT) that incorporates generalized gradient approximation (GGA) and…
While methods based on density-functional perturbation theory have dramatically improved our understanding of electron-phonon contributions to transport in materials, methods for accurately capturing electron-electron scattering relevant to…
New blends of simply synthesized quasi two-dimensional (quasi-2D) hydrophobic perovskite semiconductors, employed in high performance light emitting diodes (LEDs) which function due to excitonic energy transfer effects, are reported. These…
A new superconductor (Na0.25K0.45)Ba3Bi4O12, having an A-site-ordered double perovskite structure, with a maximum Tc ~ 27 K has very recently been discovered through hydrothermal synthesis at 593 K. The structural, elastic, electronic, and…
Silicon-based two-dimensional (2D) materials, including well-known silicene, have garnered considerable attention due to their potential in advanced electronic and optoelectronic applications. Here, we introduce a novel 2D silicon variant,…