相关论文: Structural Stability and Defect-Tolerance of Ionic…
Two-dimensional (2D) perovskites show higher stability in comparison to their three-dimensional (3D) counterparts. Therefore, 2D perovskites have invoked remarkable attention in basic understanding of their physical properties and…
Recently, rutile RuO$_2$ has raised interest for its itinerant antiferromagnetism, crystal Hall effect, and strain-induced superconductivity. Understanding and manipulating these properties demands resolving the electronic structure and the…
Heterojunction Si solar cells exhibit notable performance degradation. We developed the SolDeg platform to model this degradation as electronic defects getting generated by thermal activation across energy barriers over time. First,…
The use of stibnite (Sb2S3) as sensitizers in the solid-state sensitized solar cells received considerable research interest during the transition of the millennium. However, the use of perovskite diminished the research in the field and…
Heusler compounds offer potential as spintronic devices due to their spin-polarization and half-metallicity properties, where electron spin-majority (minority) manifold exhibits states (band gap) at the electronic chemical potential,…
Ba$_2$IrO$_4$ has been refined in the tetragonal $I4/mmm$ phase without octahedral rotations, and its physical properties have been interpreted in this high-symmetry structure. However, the dynamical stability of this undistorted phase has…
The low ionization energy of an $A$ site molecule is a very important factor, which determines the thermodynamical stability of $A$PbI$_3$ hybrid halide perovskites, while the size of the molecule governs the stable phase at room…
Ionic migration in organo-halide perovskites plays an important role in operation of perovskite based solar cells and light emitting diodes. Despite the ionic migration being a reversible process, it often leads to worsening of perovskite…
Mono- and bi-alkali antimonides, X$_2$YSb (X and Y from Group I), are promising for next-generation electron emitters due to their capability of producing high-quality electron beams. However, these materials are not yet well understood, in…
Halide vacancies are the dominant point defects in perovskites with VCl identified as a detrimental trap for the optoelectronic performance of CsPbCl3, with applications ranging from photodetectors to solar cells. Understanding these…
Hy brid composites obtained upon blending conjugated polymers and colloidal inorganic semiconductor nanocrystals are regarded as attractive photo-active materials for optoelectronic applications. Here we demonstrate that tailoring…
Isotope anomalies among planetary bodies provide key constraints on planetary genetics and the Solar System's dynamical evolution. However, to unlock the full potential of these anomalies for constraining the processing, mixing, and…
Transition metal (TM) defects in silicon carbide have favorable spin coherence properties and are suitable as quantum memory for quantum communication. To characterize TM defects as quantum spin-photon interfaces, we model defects that have…
In the search for stable lead (Pb) free perovskites, Vacancy ordered double perovskite (VODP), A$_2$BX$_6$ has emerged as a promising class of materials for solar harvesting owing to their nontoxicity, better stability, and unique…
Normal form stability estimates are a basic tool of Celestial Mechanics for characterizing the long-term stability of the orbits of natural and artificial bodies. Using high-order normal form constructions, we provide three different…
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…
The level of electronic correlation has been one of the key questions in understanding the nature of superconductivity. Among the iron-based superconductors, the iron chalcogenide family exhibits the strongest electron correlations. To…
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…
Various thin-film I$_2$-II-IV-VI$_4$ photovoltaic absorbers derived from kesterite Cu$_2$ZnSn(S,Se)$_4$ have been synthesized, characterized, and theoretically investigated in the past few years. The availability of this homogeneous…
Flexible Cu2ZnSn(S, Se)4 (CZTSSe) solar cells take the advantages of environmental friendliness, low cost, and multi-scenario applications, and have drawn extensive attention in recent years. Compared with rigid devices, the lack of alkali…