Related papers: Three-Dimensional to Layered Halide Perovskites: A…
In pursuit of an all-inorganic non-toxic perovskite solar cell (PSC) with enhanced performance, we have investigated the rhombohedral phase of the germanium-based rubidium halide perovskites RbGeX$_3$ (X = Cl, Br, I). The structural…
Accurate band gap prediction in semiconductors is crucial for materials science and semiconductor technology advancements. This paper extends the Perdew-Burke-Ernzerhof (PBE) functional for a wide range of semiconductors, tackling the…
A simple effective screening parameter for screened range-separated hybrid is constructed from the compressibility sum rule in the context of linear-response time-dependent Density Functional Theory. When applied to the dielectric-dependent…
Prediction of the electronic structure of functional materials is essential for the engineering of new devices. Conventional electronic structure prediction methods based on density functional theory (DFT) suffer from not only high…
Predicting accurate band gaps and optical properties of lower-dimensional materials, including two-dimensional van der Waals (vdW) materials and their heterostructures, remains a challenge within density functional theory (DFT) due to their…
Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost are non-self-consistent calculations with hybrid…
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…
Using density functional theory, the structural and electronic-structure properties of a recently discovered, zero-dimensional antimony halide perovskite are studied. It is found that the herein considered material EtPySbBr$_\mathrm{6}$…
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…
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…
The mechanical properties of hybrid perovskite materials are important for device flexibility, resistance to fracture, epitaxial growth, surface energetics of quantum dots, and induction or relief of stress in thin films due to thermal…
Among emerging energy materials, halide and chalcogenide perovskites have garnered significant attention over the last decade owing to the abundance of their constituent species, low manufacturing costs, and their highly tunable…
The employment of the parameter-free Armiento-K\"{u}mmel generalized gradient approximation (AK13-GGA) exchange functional was examined as means of the band gap prediction for hybrid metal halide perovskites (HaPs) or systems with strong…
Recently, two nonempirical hybrid functionals, dielectric-dependent range-separated hybrid functional based on the Coulomb-attenuating method (DD-RSH-CAM) and doubly screened hybrid functional (DSH), have been suggested by [Chen et al,…
The application of ultrathin two-dimensional (2D) perovskites in near-infrared and visible-range optoelectronics has been limited owing to their inherent wide bandgaps, large excitonic binding energies and low optical absorption at higher…
Hybrid perovskites are a rapidly growing research area, having reached photovoltaic power conversion efficiencies of over 25 \%. We apply a symmetry-motivated analysis method to analyse X-ray pair distribution function data of the cubic…
We derive a dielectric-dependent hybrid functional which accurately describes the electronic properties of heterogeneous interfaces and surfaces, as well as those of three- and two-dimensional bulk solids. The functional, which does not…
The low energy band structure near the band gap determines the electrical performance of thermoelectric materials. Here, by using the hybrid-density functional theory (hybrid-DFT) calculations, we calculate the low energy band structure of…
The great tunability of the properties of halide perovskites presents new opportunities for optoelectronic applications as well as significant challenges associated with exploring combinatorial chemical spaces. In this work, we develop a…
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…