Related papers: Computational Study of Defect variant Perovskites …
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…
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…
Chalcogenide perovskites have emerged as promising lead free materials for photovoltaic and thermoelectric applications. Among them, BaZrS3 has attracted particular attention due to its thermal and chemical stability, favorable…
The magnetic spin degrees of freedom in magnetic materials serve as additional capability to tune materials properties, thereby invoking magneto-optical response. Herein, we report the magneto-optoelectronic properties of a family of…
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…
Halide perovskites have been extensively studied as materials of interest for optoelectronic applications. There is a major emphasis on ways to tailor the stability, defect behavior, electronic band structure, and optical absorption in…
Metal halide perovskites APbX3 (A+ = FA+ (formamidinium), MA+ (methylammonium) or Cs+, X- = I-, Br-) are considered as prominent innovative components in nowadays perovskite solar cells. Crystallization of these materials is often…
Previous theoretical calculations show azetidinium has the right radial size to form a 3D perovskite with lead halides [1], and has been shown to impart, as the A-site cation of ABX3 unit, beneficial properties to ferroelectric perovskites…
The structural flexibility and multifunctional nature of double perovskite oxides make them attractive for applications requiring coupled optical, mechanical, and thermal performance. Using first-principles computations, this study examines…
Using density functional theory with the inclusion of van der Waals (vdW) interaction, we have investigated electronic energy bands, density of states, effective masses of charge carriers, and photo absorption coefficients of pseudo-cubic…
In this study, the effects of sulfur substitution on the structural, mechanical, electronic, optical, and thermodynamic properties of RbTaO3-xSx have been investigated using the WIEN2k code in the framework of density functional theory…
Like single perovskites, halide double perovskites (HDP) have truly emerged as efficient optoelectronic materials since they display superior stability and are free of toxicity. However, challenges still exist due to either wide and…
Recent research in ultrawide-bandgap (UWBG) semiconductors has focused on traditional materials such as Ga2O3, AlGaN, AlN, cubic BN, and diamond; however some materials exhibiting single perovskite structure have been known to yield…
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…
Halide perovskites (HPs) are widely viewed as promising photovoltaic and light-emitting materials for their suitable band gaps in the visible spectrum. Density functional theory (DFT) calculations employing (semi)local exchange-correlation…
Lead-free halide double perovskites with the formula of quaternary A$_2^+$B'B'$^{3+}$X$_6^-$ have recently attracted intense interest as alternatives to lead-halide-perovskite-based optoelectronic materials for their non-toxicity and…
The term defect tolerance (DT) is used often to rationalize the exceptional optoelectronic properties of Halide Perovskites (HaPs) and their devices. Even though DT lacked direct experimental evidence, it became a "fact" in the field. DT in…
The structural, vibrational, and optical properties of Rb$_2$TeBr$_6$ have been investigated under high pressure using synchrotron X-ray diffraction, Raman spectroscopy, photoluminescence (PL), and optical absorption measurements. At…
Organic or inorganic (A) metal (M) halide (X) perovskites (AMX3) are semiconductor materials setting the basis for the development of highly efficient, low-cost and multijunction solar energy conversion devices. The best efficiencies…
The significant surge in energy use and escalating environmental concerns have sparked worldwide interest towards the study and implementation of solar cell technology. Perovskite solar cells (PSCs) have garnered remarkable attention as an…