Highly efficient and stable lead-free cesium copper halide perovskites for optoelectronic applications: A DFT based study
Recently synthesized industrially significant perovskites C s 3 C u 2 X 5 (X= C l, B r, I) are
subjected to a density functional theory (DFT) investigation utilizing the CASTEP code. This …
subjected to a density functional theory (DFT) investigation utilizing the CASTEP code. This …
High-Throughput screening of inorganic lead-free halide perovskites CsCu2X3 (X= Cl, Br, I) for optoelectronics applications
This study effectively explores in detail the structural, optical, electronic, elastic, mechanical,
lattice vibrational and thermodynamic features of orthorhombic CsCu 2 X 3 (X= Cl, Br, I) …
lattice vibrational and thermodynamic features of orthorhombic CsCu 2 X 3 (X= Cl, Br, I) …
First-principle analysis of the structural, mechanical, optical and electronic properties of wollastonite monoclinic polymorph
The structural, elastic, optical and electronic behavior of CaSiO 3 monoclinic polymorph are
estimated utilizing ultrasoft pseudo-potential technique operated in CASTEP code. The …
estimated utilizing ultrasoft pseudo-potential technique operated in CASTEP code. The …
Pressure-dependent structural, electronic, optical, and mechanical properties of superconductor CeRh2As2: A first-principles study
The structural, electronic, mechanical, thermodynamic, and superconducting properties of a
noncentrosymmetric heavy-fermion C e R h 2 A s 2 superconductor under pressure were …
noncentrosymmetric heavy-fermion C e R h 2 A s 2 superconductor under pressure were …
[HTML][HTML] Comprehensive study on the physical properties of tetragonal LaTGe3 (T= Rh, Ir, or Pd) compounds: An ab initio investigation
MK Miah, KM Hossain, MA Rahman… - AIP Advances, 2021 - pubs.aip.org
This study uses density functional theory to investigate the structural, mechanical, electronic,
optical, and thermodynamic properties of tetragonal LaRhGe 3, LaIrGe 3, and LaPdGe 3 …
optical, and thermodynamic properties of tetragonal LaRhGe 3, LaIrGe 3, and LaPdGe 3 …
[PDF][PDF] Electronics structure and optical properties of SrPbO3 and SrPb0. 94Fe0. 06O3: a first principle approach
The semiconductor device name is only insulated in a small band gap, and it can be doped
with any part that changes its electronic properties in a controlled way [1]. Due to their …
with any part that changes its electronic properties in a controlled way [1]. Due to their …
The Investigation of Electronic, Elastic and Vibrational Properties of an Interlanthanide Perovskite: PrYbO3
The structural, mechanical, electronic and lattice dynamical properties of the PrYbO 3
compound from the AB O 3-type perovskite family have been investigated by performing the …
compound from the AB O 3-type perovskite family have been investigated by performing the …
Theoretical investigation of the structural, electronic, elastic and optical properties of the new layered ternary chalcogenide tetragonal compounds Cu2MX4 (M= W and …
O Nbeg, M Bouchenafa, A Benmakhlouf… - Journal of Solid State …, 2023 - Elsevier
Ternary transition metals chalcogenides (TMC) have attracted a lot of interest in recent years
because of their various technological applications, particularly solar energy, photocatalysis …
because of their various technological applications, particularly solar energy, photocatalysis …
The aqueous dependent sensing of hydrazine and phosphate anions using a bis-heteroleptic Ru (ii) complex with a phthalimide–anchored pyridine-triazole ligand
M Ramachandran, A Syed, N Marraiki, S Anandan - Analyst, 2021 - pubs.rsc.org
Selective turn-on luminescence properties are shown by a non-luminescent metalloreceptor
upon the addition of phosphate anions in CH3CN and hydrazine in CH3CN/H2O (6/4, v/v) …
upon the addition of phosphate anions in CH3CN and hydrazine in CH3CN/H2O (6/4, v/v) …
Structural, electronic, and mechanical properties of anatase titanium dioxide: An ab-initio approach
Purpose The purpose of this paper is to analyze various properties of anatase titanium
dioxide (TiO2) nanoparticles. Further, it proposes to implement Linear Combinations of …
dioxide (TiO2) nanoparticles. Further, it proposes to implement Linear Combinations of …