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[HTML][HTML] Investigation of Structural, Electronic and Optical Properties of Na2InAgCl6, K2InAgCl6, and Rb2InAgCl6 Lead-Free Halide Double Perovskites Regarding with Cs2 …
Electronics band structures, the total density of state, the partial density of state and optical
properties were investigated by DFT method for A2InAgCl6 (A= Cs, Na, K, and Rb) …
properties were investigated by DFT method for A2InAgCl6 (A= Cs, Na, K, and Rb) …
[HTML][HTML] Theoretical and computational exploration of electronic structure, optical properties, open circuit voltage, and toxicity of perovskites solar Cell:(Cs2SiX6, X= Cl …
MH Ali, H Khatun, MSS Khan, S Roy, S Roy, R Hossain… - Hybrid Advances, 2023 - Elsevier
Perovskites are presently being considered as a feasible choice for hole-transport materials
in photovoltaic devices. One material that stands out among the options is Cs 2 SiX 6, where …
in photovoltaic devices. One material that stands out among the options is Cs 2 SiX 6, where …
Structural geometry, electronic structure, thermo-electronic and optical properties of GaCuO2 and GaCu0.94Fe0.06O2: a first principle approach of three DFT …
As Gallium oxides have been using in optoelectronic devices due to its high potentiality and
efficiency, therefore, the Gallium–Copper oxide crystal has been computationally designed …
efficiency, therefore, the Gallium–Copper oxide crystal has been computationally designed …
Gram-scale solvothermal synthesis of Fe-doped CuCoO 2 nanosheets and improvement of the oxygen evolution reaction performance
In this work, we used Cu-BTC-IPA and Co (NO3) 2· 6H2O as precursors to synthesize
CuCoO2 (CCO) nanocrystals with a suitable crystal phase, morphology and high yield by …
CuCoO2 (CCO) nanocrystals with a suitable crystal phase, morphology and high yield by …
Investigation of electronic structure, optical properties, map of electrostatic potential, and toxicity of HfO2, Hf0. 88Si0. 12O2, Hf0. 88Ge0. 12O2 and Hf0. 88Sn0. 12O2 …
This research work presents a computational investigation of hafnium (IV) oxide and its
crystals doped by Si, Ge and Sn atoms, replacing the oxygen atom in HfO2. Hafnium (IV) …
crystals doped by Si, Ge and Sn atoms, replacing the oxygen atom in HfO2. Hafnium (IV) …
First-principles calculations to investigate structural, optical and electronic properties of ZrO2, Zr0.93Si0.07O2 and Zr0.86Si0.14O2 for dye-sensitised solar cells …
Initially, density approximations and generalised gradient approximations (GGA) functional
of DFT were executed to determine the electronic structure where the non-local functionals …
of DFT were executed to determine the electronic structure where the non-local functionals …
Structural, Electronic, Elastic, Mechanical, and Opto‐Electronic Properties for ZnAg2SnS4 and ZnAg2Sn0.93Fe0.07S4 Photocatalyst Effort on Wastewater …
The stannite structured ZnAg2SnS4 was developed from its parent composition
ZnAg2GeS4, which is considered to be an excellent photocatalytic material, as the demands …
ZnAg2GeS4, which is considered to be an excellent photocatalytic material, as the demands …
First principles prediction of structural, electronic, mechanical, thermodynamic, optical and photocatalytic properties of In (X) O2, where X= Cu, Ag crystal scrutinized by …
By employing density functional theory, the structural, electronic band structure, bonding
nature, mechanical stability, thermodynamic, optical, and photocatalytic properties of In (X) O …
nature, mechanical stability, thermodynamic, optical, and photocatalytic properties of In (X) O …
Structural, electronic, optical properties and molecular dynamics study of WO3 W0. 97Ag0. 03O3 and W0. 94Ag0. 06O3 photocatalyst by the first principle of DFT study
A Al Mamun, M Monsur Alam, A Habib… - Egyptian Journal of …, 2021 - ejchem.journals.ekb.eg
This study examined the theoretical impact and modelling of photocatalyst, WO3, on organic
pollutant and wastewater treatment. The electronic band structures, total density of state, all …
pollutant and wastewater treatment. The electronic band structures, total density of state, all …
Exploration of Electronic Structure and Optical Properties Hafnium (IV) Oxide and Its 12% Si, Ge and Sn with Material Data Analysis by Computational Methods
This research work conveys the computational analysis of hafnium (IV) oxide and its doped
crystal by Si, Ge and Sn replacing on the oxygen atom in HfO2, as hafnium (IV) oxide has …
crystal by Si, Ge and Sn replacing on the oxygen atom in HfO2, as hafnium (IV) oxide has …