相关论文: Metal-free perovskites for non-linear optical mate…
Researchers have addressed the non-traditional power generation schemes as alternatives to the traditional fossil-fuel methods enormously since the scientific community has serious concerns about shortages of energy on our planet for future…
The structure of the ferroelectric phase of undoped KTiOPO$_4$ and its solid solutions with zirconium and niobium is studied from first principles within the density functional theory. The second-order nonlinear susceptibility tensor and…
Organic-inorganic metal halide perovskites (HaPs) are intensively studied for their light-harvesting properties. Owing to the interplay between strong electron-electron interaction and spin-orbit coupling (SOC), their quantitative…
We analysed perovskite CH3NH3PbI3-xClx inverted planner structure solar cell with nickel oxide (NiO) and spiro-MeOTAD as hole conductors. This structure is free from electron transport layer. The thickness is optimized for NiO and…
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.…
Perovskite oxides ($AB$O$_3$) have long been central to the advancement of modern condensed matter physics, owing to their rich and tunable electronic and magnetic properties. The quest to understand their various entangled phases has…
The photocatalytic water-splitting process is thermodynamically challenging and requires catalysts with suitable band structures, as well as the presence of supporting cocatalysts. By considering the unique charge carrier mobility in…
Successive ionic layer adsorption and reaction (SILAR) method is based on the adsorption and reaction of the ions in the cationic solution and the ionic solution, respectively. This method is simple, inexpensive, large-scale deposition,…
The use of eco-friendly materials for the environment has been addressed as a critical issue in the development of systems for renewable energy applications. In this regard, the investigation of organic photovoltaic (OPV) molecules for the…
Recent experimental and theoretical work has shown that the double perovskite NaLaMnWO$_6$ exhibits antiferromagnetic ordering owing to the Mn $d$ states, and computational studies further predict it to exhibit a spontaneous electric…
Materials with low work functions are critical for an array of applications requiring the facile removal or efficient transport of electrons through a device. Perovskite oxides are a promising class of materials for finding low work…
Polar and chiral crystal symmetries confer a variety of potentially useful functionalities upon solids by coupling otherwise noninteracting mechanical, electronic, optical, and magnetic degrees of freedom. We describe two unstudied phases…
Recently, the gapless Dirac/Weyl nodal semimetals with linear dispersion and topologically protected modes degeneracy are rapidly growing frontiers of topological physics. Especially, type-I, type-II, and critical type-III nodal semimetals…
Halide perovskites have emerged as one of the most interesting materials for optoelectronic applications due to their favorable properties, such as defect-tolerance and long charge carrier lifetimes, which are attributed to their dynamic…
Pb-based compounds have garnered considerable theoretical and experimental attention due to their promising potential in energy-related applications. In this study, we explore the glass-like alkali metal lead oxides X$_2$PbO$_3$ (X=Li, Na,…
The protection of halide perovskites is important for the performance and stability of emergent perovskite-based optoelectronic technologies. In this work, we investigate the potential inorganic protective coating materials ZnO, SrZrO3, and…
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$_3$…
Hybrid organic-inorganic semiconductors with strong electron-phonon interactions provide a programmable platform for developing a variety of electronic, optoelectronic, and quantum materials by controlling these interactions. However, in…
We investigate the role of atomic distortions in non-relativistic spin splitting in perovskite oxides with Pbnm symmetry. Using LaMnO3 as a representative material, we analyze its non-relativistic spin splitting through a combined phonon…
To find a suitable framework for nonlinear crystal optics(NCO), we have revisited linear crystal optics(LCO). At the methodological level, three widely used plane wave bases are compared in terms of eigenanalysis in reciprocal space and…