Potential lead-free small band gap halide double perovskites Cs2CuMCl6 (M = Sb, Bi) for green technology
Explorations of stable lead-free perovskites have currently achieved substantial interest to
overcome the instability and avoid toxicity related issue faced with the lead-based …
overcome the instability and avoid toxicity related issue faced with the lead-based …
Structural, elastic, electronic, optical and thermoelectric response of lead-free double perovskite Rb2TlInX6 (X= Cl, I) for energy storage devices: DFT+ SOC …
Abstract Double perovskites Rb 2 TlInX 6 (X= Cl, I) have been simulated with the help of
density functional theory to determine their structural, elastic, electronic, optical and thermal …
density functional theory to determine their structural, elastic, electronic, optical and thermal …
Characterization of magnetic Fe3O4@SiO2 nanoparticles with fluorescent properties for potential multipurpose imaging and theranostic applications
Fe 3 O 4 magnetic nanoparticles (MNPs) were produced using hydrothermal synthesis and
coated with tetraethyl orthosilicate (TEOS) where Fe 3 O 4@ SiO 2 MNPs with fluorescent …
coated with tetraethyl orthosilicate (TEOS) where Fe 3 O 4@ SiO 2 MNPs with fluorescent …
Physical properties of elastically and thermodynamically stable magnetic AcXO3 (X= Cr, Fe) perovskite oxides: a DFT investigation
Spin-polarized calculations of mechanical, electronic structure, phonon, optical and
magnetic properties of AcXO 3 (X= Cr, Fe) perovskite oxides (POs) has been computed …
magnetic properties of AcXO 3 (X= Cr, Fe) perovskite oxides (POs) has been computed …
Effect of Mg content on electronic structure, optical and structural properties of amorphous ZnO nanoparticles: A DFTB study
In this work, we perform a theoretical analysis of structural, electronic, and optical properties
of pure and Mg-doped amorphous ZnO nanoparticles (a-ZnO NPs) using DFTB method. Our …
of pure and Mg-doped amorphous ZnO nanoparticles (a-ZnO NPs) using DFTB method. Our …
Structural, electrical and optical characterization of Mn doped CdO photodiodes
Abstract Undoped CdO, 0.2% Mn doped CdO, 6% Mn doped CdO and 10% Mn doped CdO
photodiodes were prepared using sol-gel method and deposited on Si substrate at room …
photodiodes were prepared using sol-gel method and deposited on Si substrate at room …
Ground state electronic structure, optical and thermoelectric response of Zintl phase MgAl2X2 (X= C, Sb) for renewable energy applications
Zintl compounds have gained exceptional interest in optoelectronic and thermoelectric
applications. The present work includes the detailed study of electronic, optical and thermal …
applications. The present work includes the detailed study of electronic, optical and thermal …
Highly efficient ZnO nanoflowers for the removal of highly toxic aqueous Pb (II) and Cr (VI)
EA Berberoğlu, MM Koç, N Kurnaz Yetim… - Journal of the Iranian …, 2023 - Springer
In this work, flower-like zinc oxide (ZnO) nanostructures were synthesized using
hydrothermal synthesis. The fabricated nanoflowers were used as adsorbents for the …
hydrothermal synthesis. The fabricated nanoflowers were used as adsorbents for the …
Effect of Mn in ZnO using DFT calculations: magnetic and electronic changes
MV Gallegos, CR Luna, MA Peluso… - Journal of Alloys and …, 2019 - Elsevier
First principles calculations based on density functional theory (DFT) implemented in the
VASP code was applied to study the structural, electronic and magnetic properties of ZnO …
VASP code was applied to study the structural, electronic and magnetic properties of ZnO …
Sulfur doping concentration effect on the electronic and structural properties of ZnO nanoparticles: Insights from DFTB calculations
M Kurban - Computational and Theoretical Chemistry, 2023 - Elsevier
The structural and energetic features of sulfur-doped ZnO nanoparticles (NPs) were studied
using DFTB approach. The cohesive energy reveals that lower sulfur concentration causes …
using DFTB approach. The cohesive energy reveals that lower sulfur concentration causes …