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Smart thermally responsive perovskite materials: Thermo-chromic application and density function theory calculation
N Jiang, S Chen, J Wang, C He, K Fang, H Yin, Y Liu… - Heliyon, 2023 - cell.com
With the continuous improvement of human's requirements for temperature control suitable
for living, the energy consumption of electrical appliances such as air conditioners has …
for living, the energy consumption of electrical appliances such as air conditioners has …
[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 …
[PDF][PDF] The computational screening of structural, electronic, and optical properties for SiC, Si0. 94Sn0. 06C, and Si0. 88Sn0. 12C lead-free photovoltaic inverters using …
Semiconductor materials provide the great effect of sustainable energy for tremendous
growth in solar technology due to produce an electronic device such as light emitting diodes …
growth in solar technology due to produce an electronic device such as light emitting diodes …
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 …
[HTML][HTML] Adsorption of Metronidazole drug on the surface of nano fullerene C60 doped with Si, B and Al: A DFT study
In this research, the quantum mechanics calculations were carried out to elucidate the
adsorption behavior of metronidazole drug on the surface of pristine as well as doped C60 …
adsorption behavior of metronidazole drug on the surface of pristine as well as doped C60 …
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) …
The exploration of structural, electronic and optical properties for MoS2 and Mo0. 95W0. 05S2 photocatalyst effort on wastewater treatment using DFT functional of first …
This study examined the theoretical impact and modeling of photocatalyst, MoS 2, on
organic pollutants and wastewater treatment. The electronic band structures, density of state …
organic pollutants and wastewater treatment. The electronic band structures, density of state …
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 …