Investigation of structural, electronic, mechanical, &amp; optical characteristics of Ra based-cubic hydrides RbRaX3 (X= F and cl) perovskite materials for solar cell applications: First principle study

Shahzad, Muhammad Khuram; Farooq, Muhammad; Laghari, Rashid Ali; Khan, Muhammad Aslam; Tahir, Muhammad Bilal; Azeem, Waqar; Ali, Muhammad Mahmood; Tirth, Vineet

doi:10.1016/j.heliyon.2023.e18407

Cited by 8 publications

(2 citation statements)

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“…This is what the term R (ω) in optical physics means. The reflectivity is computed using the imaginary (Im) part of the dielectric function [ 41 ].

…”

Section: Resultsmentioning

confidence: 99%

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Investigation of ultra wide bandgap Flouro-perovskite materials RBeF3 (R K and Li) for smart window applications: A DFT study

Shahzad,

Hussain,

Riaz

et al. 2024

Heliyon

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“…This is what the term R (ω) in optical physics means. The reflectivity is computed using the imaginary (Im) part of the dielectric function [ 41 ].

…”

Section: Resultsmentioning

confidence: 99%

“…A substance's ability to absorb photons with a specific energy is expressed by its coefficient of absorption [ 41 ]. The absorption spectrum contains elements from the dielectric functions' real and imaginary sections.…”

Section: Resultsmentioning

confidence: 99%

Investigation of ultra wide bandgap Flouro-perovskite materials RBeF3 (R K and Li) for smart window applications: A DFT study

Shahzad,

Hussain,

Riaz

et al. 2024

Heliyon

View full text Add to dashboard Cite

First Principle Investigations of Cesium Based Cubic CsSiX₃ (X = Cl and F) Perovskites for Solar Conversion Applications: A DFT Study

Shahzad,

Hussain,

Ashraf

et al. 2024

Int J of Quantum Chemistry

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The use of solar water‐splitting technology is anticipated to reduce the disparity between demand and consumption of energy. Herein, CASTEP software is used to investigate the perovskite CsSiX3 (X = Cl and F) materials by applying GGA‐PBE exchange–correlation functional. According to structure properties, compounds possess a cubic structure of “pm3m” by using space group 221. The direct band gaps in the CsSiX3 (X = Cl and F) compounds are 1.04 and 1.07 eV, respectively. Measures of the density of states and the partial density of states (PDOS) are being utilized to determine the degree of electron localization in several bands. The compounds' optical characteristics are examined by altering their relation between the dielectric function (DF) scales and the pertinent peak. According to our results, the mechanical properties show that CsSiCl3 is brittle (0.13, 045) and CsSiF3 is ductile (0.32, 2.52) and stable with covalent bonds. Compounds CsSiCl3 and CsSiF3 modulus and elastic constants are {B (8.259, 52.375), E (8.110, 55.082), and G (18.331, 20.790)} and {C11 (13.766, 73.566), C12 (5.506, 41.780), and C44 (10.763, 24.052)} are found, according to mechanical properties. Therefore, such materials can be used for photovoltaic light absorption in the visible spectrum. These materials offer a wide range of possible uses in sensing and solar conversion because compounds combine effectively.

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The first principles insights of aluminum-based hydrides for hydrogen storage application

Khan

2024

International Journal of Hydrogen Energy

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Investigation of structural, electronic, mechanical, & optical characteristics of Ra based-cubic hydrides RbRaX3 (X= F and cl) perovskite materials for solar cell applications: First principle study

Cited by 8 publications

References 41 publications

Investigation of ultra wide bandgap Flouro-perovskite materials RBeF3 (R K and Li) for smart window applications: A DFT study

Investigation of ultra wide bandgap Flouro-perovskite materials RBeF3 (R K and Li) for smart window applications: A DFT study

First Principle Investigations of Cesium Based Cubic CsSiX₃ (X = Cl and F) Perovskites for Solar Conversion Applications: A DFT Study

The first principles insights of aluminum-based hydrides for hydrogen storage application

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Investigation of structural, electronic, mechanical, & optical characteristics of Ra based-cubic hydrides RbRaX3 (X= F and cl) perovskite materials for solar cell applications: First principle study

Cited by 8 publications

References 41 publications

Investigation of ultra wide bandgap Flouro-perovskite materials RBeF3 (R K and Li) for smart window applications: A DFT study

Investigation of ultra wide bandgap Flouro-perovskite materials RBeF3 (R K and Li) for smart window applications: A DFT study

First Principle Investigations of Cesium Based Cubic CsSiX3 (X = Cl and F) Perovskites for Solar Conversion Applications: A DFT Study

The first principles insights of aluminum-based hydrides for hydrogen storage application

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Product

Resources

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First Principle Investigations of Cesium Based Cubic CsSiX₃ (X = Cl and F) Perovskites for Solar Conversion Applications: A DFT Study