Insight into pressure tunable structural, electronic and optical properties of "Equation missing"  via DFT calculations

Ali, Malak Azmat; Ullah, Rehan; Murad, Shah; Dar, Sajad Ahmad; Khan, Afzal; Murtaza, G.; Laref, A.

doi:10.1140/epjp/s13360-020-00325-8

Cited by 40 publications

(9 citation statements)

References 28 publications

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“…Although,these transitions are allowed, no strong absorption along those symmetry points is predicted. , Therefore, the absorber characteristic of Cu 3 TaX 4 is debatable mainly due to the band gaps associated with them. Application of pressure could however modulate the band structure, − which serves as the basis of motivation in the study. We, in this work, show enhanced optical absorption coefficients of these materials in the visible and ultraviolet energy region by means of applied pressure.…”

Section: Introductionmentioning

confidence: 99%

Pressure-Induced Enhanced Optical Absorption in Sulvanite Compound Cu₃TaX₄ (X = S, Se, and Te): An ab Initio Study

Joshi¹,

Shankar²,

Limbu

et al. 2022

ACS Omega

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Ab initio study on the family of ternary copper chalcogenides Cu 3 TaX 4 (X = S, Se, and Te) is performed to investigate the suitability of these compounds to applications as photovoltaic absorber materials. The density functional theory based full potential linearized augmented plane wave method (FP-LAPW method) is employed for computational purposes. The electronic structure and optical properties are determined including electron–electron interaction and spin–orbit coupling (SOC), within the generalized gradient approximation plus Hubbard U (GGA+ U ) and GGA+ U +SOC approximation. The large optical band gaps of Cu 3 TaS 4 and Cu 3 TaSe 4 considered ineffective for absorber materials, and also the hole effective mass has been modulated through applied pressure. These materials show extreme resistance to external pressure, and are found to be stable up to a pressure range of 10 GPa, investigated using phonon dispersion calculations. The observed optical properties and the absorption coefficients within the visible-light spectrum make these compounds promising materials for photovoltaic applications. The calculated energy and optical band gaps are consistent with the available literature and are compared with the experimental results where available.

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Section: Introductionmentioning

confidence: 99%

Pressure-Induced Enhanced Optical Absorption in Sulvanite Compound Cu₃TaX₄ (X = S, Se, and Te): An ab Initio Study

Joshi¹,

Shankar²,

Limbu

et al. 2022

ACS Omega

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“…9 To overcome such problems of instability and toxicity in emerging photovoltaic devices, researchers have been developing lead free perovskites through a variety of techniques like perovskites fabrication 11 and cations mixing. 12 The alterations in the ratio or replacement of constituent cations and anions in the basic structure of perovskites AMX 3 alter their optoelectronic and magneto electronic properties 13 by resultingA 2 MX 6, 12 AMX 3 14 and A 2 BMX 6 15 like compounds (where, A, B and M are cations, and X is anion). Among the resulting compounds, some are halfmetallic [16][17][18][19][20][21][22][23][24] ferromagnetic having excellent physical properties.…”

Section: Introductionmentioning

confidence: 99%

The significance of anti‐fluorite Cs ₂ NbI ₆ via its structural, electronic, magnetic, optical and thermoelectric properties

et al. 2020

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The structural, electronic, magnetic, optical and thermoelectric properties of anti-fluorite Cs 2 NbI 6 were investigated using full potential augmented plane wave method of density functional theory. Structurally, Cs 2 NbI 6 was found to be cubic in ground state from values of tolerance factor (1.04) and formation energy (−22.3 eV). While, it's ferromagnetic nature was predicted from volume optimization process. In spin down channel, the compound was explored as indirect band gap (E g(Γ-X) = 1.97 eV) semiconductor, while it changes to metallic in upper spin channel. Nb-d and I-p states were exposed as the main cause of spin dependent electronic nature (half-metallicity). The origin of magnetism in Cs 2 NbI 6 was explained on basis of crystal field theory. The calculated magnetic moment (1.001 μ B) was found in reasonable agreement with experimental value. The optimum absorption and optical conductivity spectra in semiconductor state explored Cs 2 NbI 6 as suitable for optoelectronic devices. Furthermore, the transport properties were calculated using BoltzTrap code. The nature of carriers was predicted as n type from negative values of Seebeck coefficients. Where, the figure of merit (ZT) was found to increase up to 0.85 at 900 K. The present work not only explores Cs 2 NbI 6 as potential optoelectronic and thermoelectric material, but can also inspire more experimental research on this important compound.

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“…The optimized structural parameters are taken from our recent work 31,32 employed in the wein2k code. 34 Using the optimized structure, three elastic constants for cubic MYbF 3 were computed through the density functional theory-based Charpin method.…”

Section: Computational Detailsmentioning

confidence: 99%

“…24 Two crucial members of halide perovskites are cesium-and rubidium-based fluoro-perovskites viz; RbYbF 3 and CsYbF 3 . Their structural properties were experimentally and analytically explored elsewhere, [25][26][27][28][29][30] while a detailed first principle study on structural, electronic and optical properties under pressure was reported recently by Ullah et al 31 and Ali et al 32 These studies show that MYbF 3 (M = Rb, Cs) compounds have perfect cubic geometry as well as direct band gap, falling in the visible limit of electromagnetic radiation. Therefore, they are much suitable for optoelectronic applications.…”

Section: Introductionmentioning

confidence: 99%

Pressure‐dependent elasto‐mechanical stability and thermoelectric properties of MYbF ₃ (M = Rb, Cs) materials for renewable energy

et al. 2021

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Insight into pressure tunable structural, electronic and optical properties of "Equation missing" via DFT calculations

Cited by 40 publications

References 28 publications

Pressure-Induced Enhanced Optical Absorption in Sulvanite Compound Cu₃TaX₄ (X = S, Se, and Te): An ab Initio Study

Pressure-Induced Enhanced Optical Absorption in Sulvanite Compound Cu₃TaX₄ (X = S, Se, and Te): An ab Initio Study

The significance of anti‐fluorite Cs ₂ NbI ₆ via its structural, electronic, magnetic, optical and thermoelectric properties

Pressure‐dependent elasto‐mechanical stability and thermoelectric properties of MYbF ₃ (M = Rb, Cs) materials for renewable energy

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Insight into pressure tunable structural, electronic and optical properties of "Equation missing" via DFT calculations

Cited by 40 publications

References 28 publications

Pressure-Induced Enhanced Optical Absorption in Sulvanite Compound Cu3TaX4 (X = S, Se, and Te): An ab Initio Study

Pressure-Induced Enhanced Optical Absorption in Sulvanite Compound Cu3TaX4 (X = S, Se, and Te): An ab Initio Study

The significance of anti‐fluorite Cs 2 NbI 6 via its structural, electronic, magnetic, optical and thermoelectric properties

Pressure‐dependent elasto‐mechanical stability and thermoelectric properties of MYbF 3 (M = Rb, Cs) materials for renewable energy

Contact Info

Product

Resources

About

Pressure-Induced Enhanced Optical Absorption in Sulvanite Compound Cu₃TaX₄ (X = S, Se, and Te): An ab Initio Study

Pressure-Induced Enhanced Optical Absorption in Sulvanite Compound Cu₃TaX₄ (X = S, Se, and Te): An ab Initio Study

The significance of anti‐fluorite Cs ₂ NbI ₆ via its structural, electronic, magnetic, optical and thermoelectric properties

Pressure‐dependent elasto‐mechanical stability and thermoelectric properties of MYbF ₃ (M = Rb, Cs) materials for renewable energy