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Halide double perovskites are an emerging class of semiconductors with tremendous chemical and electronic diversity. While their bandstructure features can be understood from frontier-orbital models, chemical intuition for optical…
Cs$_2$AgBiBr$_6$ exhibits promising photovoltaic and light-emitting properties, making it a candidate for next-generation solar cells and LED technologies. Additionally, it serves as a model system within the family of halide double…
Lead-based halide perovskites are emerging as the most promising class of materials for next generation optoelectronics. However, despite the enormous success of lead-halide perovskite solar cells, the issues of stability and toxicity are…
We theoretically investigate lead iodide perovskites of general formula APbI$_3$ for a series of metallic cations (namely Cs$^+$, Rb$^+$, K$^+$, Na$^+$ and Li$^+$) by means of the density functional theory, GW method and Bethe-Salpeter…
Three-dimensional metal halide double perovskites such as Cs$_2$AgBiBr$_6$ exhibit pronounced excitonic effects due to their anisotropic electronic structure and chemical localization effects. Their two-dimensional derivatives, formed by…
A$_2$BB$^\prime$X$_6$ halide double perovskites based on bismuth and silver have recently been proposed as potential environmentally-friendly alternatives to lead-based hybrid halide perovskites. In particular, Cs$_2$BiAgX$_6$ (X = Cl, Br)…
Exciton Bohr radius (a_B) and exciton binding energy (E_b) of metal halide perovskites are two prime quantities in their applications to both light-emitting diode displays and photovoltaic devices. We develop a reliable theoretical method…
Atomistically detailed computational studies of nanocrystals, such as those derived from the promising lead-halide perovskites, are challenging due to the large number of atoms and lack of symmetries to exploit. Here, focusing on…
Hybrid Lead halide perovskites, despite having unique intrinsic properties with the possibility of flexible synthesis and device fabrication, still suffer from two fundamental issues, i.e. stability in external environment and toxicity due…
Lead-free halide double perovskites A$_{2}$M(I)M(III)X$_{6}$ have garnered significant attention in the past decade as promising alternatives to CsPbX$_{3}$ perovskites, addressing concerns related to lead toxicity and material instability.…
Double perovskite halides are promising materials for renewable energy production, meeting the criteria to address energy scarcity issues. As a result, studying these halides could be useful for optoelectronic and solar cell applications.…
In contrast to lead-based perovskites, double perovskites have attracted considerable interest due to their ability to modulate photovoltaic properties and high stability through elemental control. However, most double perovskites are…
Cesium lead bromide (CsPbBr$_3$) is a representative material of the emerging class of lead halide perovskite semiconductors that possess remarkable optoelectronic properties. Its optical properties in the vicinity of the band gap energy…
The structural, electrical, optical, and mechanical characteristics of the lead-free halide double perovskites Cs2NaTlX6 X = F, Cl, Br are calculated by utilizing PBE functional within generalized gradient approximation GGA under the…
The discovery of lead free all-inorganic alloyed double perovskites have revolutionized photovoltaic research, showing promising light emitting efficiency and its tunability. However, detailed studies regarding optical, exciton, polaron and…
Halide double perovskites have recently been proposed as potential environmentally friendly alternatives to organic group and lead based hybrid halide perovskites. In particular, Cs2BiAgX6 have been synthesized and found to exhibit tunable…
Presence of excitons significantly influence the optoelectronic properties and potential applications of materials. Using combined theoretical and experimental tools, we investigate the absorption spectra of $d^0$ double perovskite oxides…
Understanding the fine structure of excitons is crucial for optoelectronic and quantum photonic applications of lead halide perovskites. It is demonstrated that polarization-sensitive photon echo spectroscopy in magnetic field provides a…
Vacancy-ordered double perovskites have emerged as lead-free alternatives, offering remarkable stability and compositional tunability for optoelectronic applications. In this study, we provide first-principles insights into their electronic…
With strongly bound and stable excitons at room temperature, single-layer, two-dimensional organic-inorganic hybrid perovskites are viable semiconductors for light-emitting quantum optoelectronics applications. In such a technological…