Related papers: Ab-initio study of the effect of bromide mixing in…
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…
BiVO3F is a promising material used in solar energy conversion systems. Here, we first report the calculated structural, electronic, and surface reaction properties using PBE and hybrid density functionals. We found it is a direct band gap…
Motivated by the recently renewed interest in the superconducting bismuth perovskites, we investigate the electronic structure of the parent compounds ABiO$_{3}$ (A= Sr, Ba) using $ab$ $initio$ methods and tight-binding (TB) modeling. We…
By using a first-principles approach, monolayer PbI$_2$ is found to have great potential in thermoelectric applications. The linear Boltzmann transport equation is applied to obtain the perturbation to the electron distribution by different…
Recently, osmium diboride (OsB2) has attracted considerable attention as an incompressible and hard material. We investigate the structural property, elastic constants, and electronic structure of orthorhombic OsB2 by the first-principles…
The structural, electronic, elastic and optical properties of tetragonal (P4mm) phase of Pb0.5Sn0.5TiO3 (PSTO) and Pb0.5Sn0.5Ti0.5(Zr0.5)O3 (PSTZO) are examined by first-principles calculations based on the density functional theory (DFT)…
Antiperovskites are a rich family of compounds with applications in battery cathodes, superconductors, solid-state lighting, and catalysis. Recently, a novel series of antimonide phosphide antiperovskites (A$_3$SbP, where A = Ca, Sr, Ba)…
We report first-principles calculations, within density functional theory, on the lead halide compounds PbCl2, PbBr2, and CH3NH3PbBr3-xClx, taking into account spin-orbit coupling. We show that, when the modified Becke-Johnson exchange…
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…
Broadband, efficient and fast conversion of light to electricity is crucial for sensing and clean energy. Here we reveal the largest observed bulk photo-voltaic effect (BPVE), an intrinsic mechanism predicted to be ultrafast and exceed the…
We have conducted temperature dependent Angle Resolved Photoemission Spectroscopy (ARPES) study of the electronic structure of n-, p- type PbTe, PbSe and PbS, which are pre- mier thermoelectric materials. Our ARPES measurements on them…
Hydrogel/inorganic composites have attracted attention in many applications, such as optoelectronic devices, biosensors, catalysis, and energy storage because of their capacity to increase and regulate optical and electronic features. In…
Structure, optical and electronic properties of predicted stables Perovskites ABX3 are calculated using DFT approach. The modified Becke-Johnson potential is also used to investigate electrical and optical properties. The density of states…
The bulk photovoltaic effect (BPVE) leads to directed photo-currents and photo-voltages in bulk materials. Unlike photo-voltages in p-n junction solar cells that are limited by carrier recombination to values below the bandgap energy of the…
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…
The bulk photovoltaic effect (BPVE) offers a promising avenue to surpass the efficiency limitations of current solar cell technology. However, disentangling intrinsic and extrinsic contributions to photocurrent remains a significant…
Present work provides extensive DFT study of TlReO4 using pseudopotential approach for understanding the structural and vibrational properties and full-potential linearized augmented plane wave method for electronic band structure and…
We investigate the electronic dynamics of model organic photovoltaic (OPV) system consisting of polyphenylene vinylene (PPV) oligomers and [6,6]-phenyl C61-butyric acid methylester (PCBM) blend using a mixed molecular mechanics/quantum…
Solid solutions of perovskite oxides (KNbO3)1-x+(La2NiMnO6)x (x=0, 0.1, 0.2 and 0.3) with a variation of band gap (1.33-3.6 eV) have been introduced as a promising photovoltaic absorber. The structural characterization of the prepared…
Inorganic-organic lead halide perovskites, particularly methylammonium lead halide (MAPbI$_3$) perovskite, is perceived to be a promising material for optoelectronics and spintronics. However, lead toxicity and instability under air and…