Related papers: Defects in Halide Perovskites: Does It Help to Swi…
Electronic and stability properties of quasi-2D alkylammonium perovskites are investigated using density functional theory (DFT) calculations and validated experimentally on selected classes of compounds. Our analysis is focused on…
Two-dimensional (2D) layered lead iodide (PbI2) is an important precursor and common residual species during the synthesis of lead-halide perovskites. There currently exist some debates and uncertainties about the effect of excess PbI2 on…
It is now widely recognized that surface and interfacial defects exhibit distinct behavior compared to bulk defects in metal halide perovskites. However, the transition from bulk to surface behavior and the spatial extent of the surface's…
Organohalide perovskite with a variety of surface structures and morphologies have shown promising potential owing to the choice of the type of heterostructure dependent stability. We systematically investigate and discuss the impact of…
The toxicity and stability issues of lead-based perovskites motivate the search for non-toxic, durable alternatives. This work examines lead-free $\mathrm{Mg_3ZBr_3}$ ($Z=\mathrm{As,Sb,Bi}$) halide perovskites as optoelectronic materials,…
The electronic structure and energetic stability of A$_2$BX$_6$ halide compounds with the cubic and tetragonal variants of the perovskite-derived K$_2$PtCl$_6$ prototype structure are investigated computationally within the frameworks of…
2D Ruddlesden Popper perovskites have been extensively studied for their exceptional optical and electronic characteristics while only a few studies have shed light on their mechanical properties. The existing literature mainly discusses…
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…
2D layered hybrid organic-inorganic perovskites (HOIPs) have demonstrated improved stability and promising photovoltaic performance. The mechanical properties of such functional materials are both fundamentally and practically important to…
Halide perovskites excel in the pursuit of highly efficient thin film photovoltaics, with power conversion efficiencies reaching 25.5% in single junction and 29.5% in tandem halide perovskite/silicon solar cell configurations. Operational…
Two-dimensional (2D) organic-inorganic perovskites have recently attracted increasing attention due to their great environmental stability, remarkable quantum confinement effect and layered characteristic. Heterostructures consisting of 2D…
Perovskite solar cells (PSCs) with superior performance have been recognized as a potential candidate in photovoltaic technologies. However, the defects in active perovskite layer induce non-radiative recombination which restricts the…
Owing to the increasing popularity of lead-based hybrid perovskites for photovoltaic (PV) applications, it is crucial to understand their defect physics and its influence on their optoelectronic properties. In this work, we simulate various…
Lead-free halide double perovskites are promising alternatives to Pb-based semiconductors, but their discovery is challenging because structural formability, thermodynamic stability, band-gap placement, optical-transition strength,…
Low dimensional perovskites are considered good candidates for light emitting applications given the high exciton binding energy which should in principle improve the radiative recombination efficiency. Yet, single-layered two-dimensional…
This paper comparatively investigates the structural and electronic properties of hybrid perovskites MAPbBr$_x$I$_{1-x}$ and SbH$_4$PbBr$_x$I$_{1-x}$ by means of DFT-based calculations. The main aim is to check if the increase in band gap…
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…
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.,…
Chalcogenide perovskites, particularly II-IV ABS3 compounds, are a promising class of materials for optoelectronic applications. However, these materials frequently exhibit instability in two respects: 1) a preference for structures…
Transition metal perovskite chalcogenides (TMPCs) are explored as stable, environmentally friendly semiconductors for solar energy conversion. They can be viewed as the inorganic alternatives to hybrid halide perovskites, and chalcogenide…