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 …

[HTML][HTML] Investigation of Structural, Electronic and Optical Properties of Na2InAgCl6, K2InAgCl6, and Rb2InAgCl6 Lead-Free Halide Double Perovskites Regarding with Cs2 …

MH Ali, MJ Islam, A Kumer, MS Hossain… - Materials …, 2021 - SciELO Brasil
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) …

[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 …

[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 …

M Ali, MJ Islam, M Rafid, RR Jeetu, R Roy… - Eurasian Chemical …, 2021 - academia.edu
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 …

Structural geometry, electronic structure, thermo-electronic and optical properties of GaCuO2 and GaCu0.94Fe0.06O2: a first principle approach of three DFT …

D Howlader, MS Hossain, U Chakma, A Kumer… - Molecular …, 2021 - Taylor & Francis
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 …

[HTML][HTML] Adsorption of Metronidazole drug on the surface of nano fullerene C60 doped with Si, B and Al: A DFT study

MH Fekri, R Bazvand, M Soleymani… - International Journal of …, 2020 - journals.iau.ir
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 …

Investigation of electronic structure, optical properties, map of electrostatic potential, and toxicity of HfO2, Hf0. 88Si0. 12O2, Hf0. 88Ge0. 12O2 and Hf0. 88Sn0. 12O2 …

U Chakma, A Kumer, MA Al Mashud… - Journal of …, 2023 - Springer
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) …

The exploration of structural, electronic and optical properties for MoS2 and Mo0. 95W0. 05S2 photocatalyst effort on wastewater treatment using DFT functional of first …

MAM Sikder, U Chakma, A Kumer, MJ Islam… - Applied Journal of …, 2021 - revues.imist.ma
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 …

First-principles calculations to investigate structural, optical and electronic properties of ZrO2, Zr0.93Si0.07O2 and Zr0.86Si0.14O2 for dye-sensitised solar cells …

U Chakma, MH Ali, DK Das, JR Boidya… - Molecular …, 2023 - Taylor & Francis
Initially, density approximations and generalised gradient approximations (GGA) functional
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 …

MJ Islam, MSH Sohag, U Chakma… - … in Condensed Matter …, 2023 - Wiley Online Library
The stannite structured ZnAg2SnS4 was developed from its parent composition
ZnAg2GeS4, which is considered to be an excellent photocatalytic material, as the demands …