相关论文: Three-Dimensional to Layered Halide Perovskites: A…
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…
Equilibrium crystal structures, electron band dispersions and band gap values of layered GaSe and InSe semiconductors, each being represented by four polytypes, are studied via first-principles calculations within the density functional…
Ba2ScSbO6 (BSS) has been synthesized in polycrystalline form by solid state reaction. Structural characterization of the compound was done through X-ray diffraction (XRD) followed by Riedvelt analysis of the XRD pattern. The crystal…
Perovskite oxides such as LaFeO$_3$ are a well-studied family of materials that possess a wide range of useful and novel properties. Successfully synthesizing perovskite oxide samples usually requires a significant number of growth attempts…
First-principles Hubbard-corrected approximate density-functional theory (DFT+U) is a low-cost, potentially high throughput method of simulating materials, but it has been hampered by empiricism and inconsistent band-gap correction in…
Halide perovskites is a new class of semiconductors with exceptional optoelectronic properties. Among many advantages offered by halide perovskites, the bandgap energy can be tuned in a much broader range than what was possible in…
Increasing photovoltaic conversion efficiency, or PCE, has proven to be a critical factor in the transition to renewable energy. There exist strong interdependencies between the perovskite crystals and multijunction architectures within…
Materials with low work functions are critical for an array of applications requiring the facile removal or efficient transport of electrons through a device. Perovskite oxides are a promising class of materials for finding low work…
Two-dimensional (2D) hybrid organic inorganic perovskite (HOIP) semiconductors have attracted widespread attention as a platform of next generation optoelectronic devices benefiting from their naturally occurring and tunable multiple…
Lead-free halide double perovskites are promising stable and non-toxic alternatives to methylammonium lead iodide in the field of photovoltaics. In this context, the most commonly used double perovskite is Cs$_2$AgBiBr$_6$, due to its…
In this study, the structural, electronic and optical properties of Pb doped rutile SnO$_2$ were investigated using the range separated hybrid exchange-correlation functional method. In the calculations, LDA functional was used instead of…
We propose a range-separated hybrid exchange-correlation functional to calculate solid-state material properties. The functional mixes Hartree-Fock exchange with the semilocal exchange of the meta-generalized gradient approximation…
A$_{2}$BX$_{6}$ vacancy-ordered double perovskites (VODPs) have captured substantial research interest in the scientific community as they offer environmentally friendly and stable alternatives to lead halide perovskites. In this study, we…
The paper presents the results of measurements of XPS valence band spectra of SiO2/MAPbI3 hybrid perovskites subjected to irradiation with visible light and annealing at an exposure of 0-1000 hours. It is found from XPS survey spectra that…
Perovskite solar cells (PSCs) based on methylammonium lead iodide (MAPbI3) exhibit remarkable photovoltaic performance, where interface engineering with hole transport layers (HTLs) is crucial for optimizing charge transfer and device…
Halide perovskites are a promising class of materials for optoelectronic and photovoltaic applications, exhibiting high power conversion efficiency due to strong light absorption and long carrier diffusion lengths. While various aspects of…
Nowadays pseudopotential density-functional theory calculations constitute the standard approach to tackle solid-state electronic problems. These rely on distributed pseudopotential tables that were built from all-electron atomic…
Understanding the atomic structure and structural instability of organic-inorganic hybrid perovskites is the key to appreciate their remarkable photoelectric properties and failure mechanism. Here, using low-dose imaging technique by…
To be able to increase the efficiency of perovskite solar cells which is one of the most substantial challenges ahead in photovoltaic industry, the structural and optical properties of perovskite CH3NH3PbI3-xBrx for values x=1-3 have been…
Realizing semiconductors with high symmetry of their crystallographic structures has been a virtue of inorganic materials and has resulted in novel physical behaviors. In contrast, hybrid (organic and inorganic) crystals such as…