Growth of L-asparagine monohydrate organic single crystals: An experimental and DFT computational approach for nonlinear optical applications.

Good optical quality of L-asparagine monohydrate (CHNO.HO) organic single crystal has been grown by adopting natural slow evaporation process at room temperature from aqueous solutions. The lattice parameters obtained by powder X-ray diffraction data revealed orthorhombic crystal system of the harvested crystal.

Effect of silver doping on the band gap tuning of tungsten oxide thin films for optoelectronic applications.

In the cutting-edge world, semiconductor metal oxides usually tend to have a high optical band gap (>3.0 eV), significantly acceptable for potential optoelectronic applications. The present study discusses the synthesize of pristine tungsten trioxide (WO) and Silver (Ag) doped WO (Ag: WO) thin films onto a glass substrate at 450 °C, with varying concentrations of Ag doping (2, 4, 6, 8 and 10 at.

Effect of chromium doping on the band gap tuning of titanium dioxide thin films for solar cell applications.

A simple and inexpensive spray pyrolysis deposition (SPD) approach was used to produce TiO and Cr (2-8) at.%-doped TiO thin films. To explore the morphological features of the films, FE-SEM micrographs were used and found that 6 and 8 at.

Growth, structural, thermal, and optical characteristics of L-asparagine monohydrate doped magnesium sulphate heptahydrate semiorganic crystals.

A novel semi-organic crystal has been grown using slow evaporation technique by doping organic compound L-asparagine monohydrate (CHNO·HO) with inorganic material Magnesium sulphate heptahydrate (MgSO·7HO). The crystallographic parameters like strain, dislocation density and crystallite size were calculated by powder X-ray diffraction method. Functional groups were identified and bond length, force constants were calculated from FT-IR spectroscopy.

Thermodynamic and dynamic stability in a new potential CsAgAsCl perovskite: insight from DFT study.

In the present study, we propose a novel type of lead-free double halide perovskite CsAgAsCl material exhibiting exceptional photovoltaic and photocatalytic properties. Density functional theory (DFT) is employed to investigate the photovoltaic and photocatalytic properties based on several significant properties of the CsAgAsCl material. The thermodynamic stability of CsAgAsCl has been confirmed by the enthalpy formation, which is -32.

Semiconductor to metallic transition in double halide perovskites CsAgBiCl through induced pressure: A DFT simulation for optoelectronic and photovoltaic applications.

Double halide perovskites (AMM X) have been considered as high-performance material for optoelectronic and photovoltaic devices. Here, we investigate the structural, thermodynamic, optical, mechanical and electronic properties of pressure-induced CsAgBiCl samples. The phase stability is confirmed by the tolerance and octahedral factor calculations.

Indirect to direct band gap transition through order to disorder transformation of CsAgBiBr creating antisite defects for optoelectronic and photovoltaic applications.

Non-toxic lead free inorganic metal halide cubic double perovskites have drawn a lot of attention for their commercial use in optoelectronic and photovoltaic devices. Here we have explored the structural, electronic, optical and mechanical properties of lead-free non-toxic inorganic metallic halide cubic double perovskite CsAgBiBr in its ordered and disordered forms using first-principles density functional theory (DFT) to verify the suitability of its photovoltaic and optoelectronic applications. The indirect bandgap of CsAgBiBr is tuned to a direct bandgap by changing it from an ordered to disordered system following the disordering of Ag/Bi cations by creating antisite defects in its sublattice.

Semiconductor to metallic transition under induced pressure in CsAgBiBr double halide perovskite: a theoretical DFT study for photovoltaic and optoelectronic applications.

Inorganic double halide perovskites have a wide range of applications in low-cost photovoltaic and optoelectronic devices. In this manuscript, we have studied their structural, electronic, mechanical and optical properties using density functional theory (DFT) simulations. In this work, hydrostatic pressure is induced from 0 to 50 GPa.

Electronic structure transition of cubic CsSnCl under pressure: effect of rPBE and PBEsol functionals and GW method.

The antiperovskites based on metal halides have emerged as potential materials for advanced photovoltaic and electronic device applications. But the wide bandgap of non-toxic CsSnCl reduces its photovoltaic efficiency. Here, we report the change of electronic structure of CsSnCl at different pressure by using GGA-rPBE and GGA-PBEsol functionals and the GW method.

Cu-Doped SnO₂ Nanoparticles: Synthesis and Properties.

In this work, a simple, co-precipitation technique was used to prepare un-doped, pure tin oxide (SnO₂). As synthesized SnO₂ nanoparticles were doped with Cu ions. Detailed characterization was carried out to observe the crystalline phase, morphological features and chemical constituents with opto-electrical and magnetic properties of the synthesized nanoparticles (NPs).

2-[(E)-2-(4-Meth-oxy-phen-yl)ethen-yl]-1-methyl-pyridinium iodide.

In the title mol-ecular salt, C16H10NO(+)·I(-), the dihedral angle between the pyridinium and benzene rings is 6.61 (8)°. In the crystal, the cation is linked to the anion by a C-H⋯I inter-action arising from the activated aromatic C atom adjacent to the N(+) cation.

4-Fluoro-N-[(E)-3,4,5-tri-meth-oxy-benzyl-idene]aniline.

The title compound, C16H16FNO3, exists in a trans configuration with respect to the C=N bond [1.258 (2) Å]. The central meth-oxy O atom deviates from the plane of the attached benzene ring by 0.

N-[4-(Di-methyl-amino)-benzyl-idene]-4-methyl-aniline.

The mol-ecules of the title compound, C16H18N2, exists in a trans conformation with respect to the C=N bond [1.270 (3) Å]. The least-squares plane of the di-methyl-amino group makes a dihedral angle of 1.

(E)-4-[2-(4-Eth-oxy-phen-yl)ethen-yl]-1-methyl-pyridinium naphthalene-2-sulfonate.

In the title salt, C16H18NO(+)·C10H7O3S(-), the substituents attached to the central C=C bond adopt a trans conformation and the benzene and pyridinium rings are nearly coplanar, making a dihedral angle of 6.01 (9)°. The crystal structure features weak C-H⋯O hydrogen bonds and C-H⋯π inter-actions .