Related papers: Optoelectronic and stability properties of quasi-2…
In recent years, metal halide perovskites have generated tremendous interest for optoelectronic applications and their underlying fundamental properties. Due to the large electron-phonon coupling characteristic of soft lattices,…
Halide perovskites have been extensively studied owing to their excellent optoelectronic properties and their unique lattice characteristics, that are very soft and anharmonic. Recent studies indicate the importance of a deep understanding…
The discovery of double perovskites A2B(I)B(III)X6 (A=monovalent cation; B(I)/B(III) = metal cation; X = halogen) as Pb(II)-free alternatives has attracted widespread attention, making it possible to introduce d-block metal cations (e.g.,…
For high-speed optoelectronic applications relying on fast relaxation or energy transfer mechanisms, understanding of carrier relaxation and recombination dynamics is critical. Here, we compare the differences in photoexcited carrier…
A combination of classical density-functional theory and thermodynamic perturbation theory is applied to a survey of finite-temperature trends in the relative stabilities of one-component crystals and quasicrystals interacting via effective…
Polycrystalline rhodium(IV) oxide perovskite SrRhO3 was obtained by high-pressure synthesis techniques, followed by measurements of the magnetic susceptibility, electrical resistivity, and specific heat. The title compound has five…
Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…
In this work, theoretical investigation of cubic Pm-3m phase RbGeO3 germanate perovskite using plain wave basis, density function theory (DFT) is conducted. DFT modelling calculations, clearly shows that this perovskite exhibits…
Thermoelectric materials with a high figure of merit (ZT) are highly demanded for a sustainable solution to the energy crisis. In this study, we have predicted three new double perovskite oxides (DPOs), Ba2GaXO6 (X = V, Nb, Ta), with high…
The hybrid halide perovskite CH$_3$NH$_3$PbI$_3$ is easy to manufacture and inexpensive. Despite these, its efficiency as a solar cell is comparable to today's efficient solar cells. For these reasons, it is attracting a lot of attention…
Low-dimensional organic-inorganic perovskites synergize the virtues of two unique classes of materials featuring intriguing possibilities for next-generation optoelectronics: they offer tailorable building blocks for atomically thin,…
In recent years, hybrid organic-inorganic metal halides have been at the forefront of materials research. Typically, the functional (e.g., optoelectronic) properties of hybrid halides are derived from the inorganic structural part, whereas…
Lead halide perovskites have been extensively studied as a class of materials with unique optoelectronic properties. A fundamental aspect that governs optical and electronic behaviors within these materials is the intricate coupling between…
The alloy strategy through A- or X-site is a common method for experimental preparation of high-performance and stable lead-based perovskite solar cells. As one of the important candidates for lead-free and stable photovoltaic absorber, the…
Taking into considerations the wide compositional stretch of Heusler alloys, the first principles density functional theory based calculations are excellently suitable for estimating the multifaceted properties of alkali metal based LiVSb…
Layered halide perovskites have emerged as potential alternatives to three-dimensional halide perovskites due to their improved stability and larger material phase space, allowing fine-tuning of structural, electronic, and optical…
The systematic trends in structural and electronic properties of perylene diimide (PDI) derived dye molecules have been investigated by DFT calculations based on projector augmented wave (PAW) method including gradient corrected…
Metal halide perovskites (MHPs) are low-temperature processable hybrid semiconductor materials with exceptional performances that are revolutionizing the field of optoelectronic devices. Despite their great potential, commercial deployment…
Corner-shared ABX$_3$ perovskites have long featured prominently in solid-state chemistry and condensed matter physics. Still, the joint understanding of their two main subgroups-halides and oxides-has not been fully developed. Indeed,…
My study is about Halide Perovskites (HaPs) and focuses the fundamental structural, chemical and dielectric properties of HaPs in reference to their PV-related properties. * I present my main research model: HaP single-crystals - their…