Effect of pressure on structural, electronic dispersion relations, optical and thermoelectric properties of CsNbO3 perovskite for photovoltaic and energy applications

Fadhali, Mohamed; Bakar, Abu; Ali, S.M. Farouq; Afaq, A.; Hegazy, H.H.

doi:10.1016/j.poly.2022.116217

Cited by 3 publications

(6 citation statements)

References 27 publications

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“… 28 20 4.01 64.48 This work 3.98 63.04 Ref. 28 30 3.96 62.10 This work 3.94 61.16 Ref. 28 40 3.92 59.93 This work 3.90 59.32 Ref.…”

Section: Resultsmentioning

confidence: 99%

“… 28 30 3.96 62.10 This work 3.94 61.16 Ref. 28 40 3.92 59.93 This work 3.90 59.32 Ref. 28 50 3.88 58.41 This work 3.87 57.86 Ref.…”

Section: Resultsmentioning

confidence: 99%

“… 17 10 4.07 67.42 This work 4.04 65.94 Ref. 28 20 4.01 64.48 This work 3.98 63.04 Ref. 28 30 3.96 62.10 This work 3.94 61.16 Ref.…”

Section: Resultsmentioning

confidence: 99%

“…Therefore, in the current study, we choose CsNbO 3 (CNO) for additional pressure dependent analysis among different niobates. Very recently, pressure dependent vibrational, electronic, thermoelectronic, and optical properties of CNO have been reported 28 . However, the value of reported energy gap was quite low due to the use of conventional exchange correlational functional 28 .…”

Section: Introductionmentioning

confidence: 99%

“…Very recently, pressure dependent vibrational, electronic, thermoelectronic, and optical properties of CNO have been reported 28 . However, the value of reported energy gap was quite low due to the use of conventional exchange correlational functional 28 . Despite the fact of very intriguing results, there is still a serious lack of knowledge regarding important aspects such as elastic properties, electronic band structure using advanced exchange correlation functional, charge density, and photocatalytic efficiency that must be addressed in order to take full advantages of CNO for potential technological applications.…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Elastic, optoelectronic and photocatalytic properties of semiconducting CsNbO3: first principles insights

Monira

Helal

Liton

et al. 2023

Sci Rep

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The cubic phase of CsNbO3 (CNO) perovskite has been hypothesized to investigate the elastic, electronic, photocatalytic, and optical properties for various technological applications using first-principles method. The pressure dependent structural stability has been confirmed from computed elastic constants. Relatively high value of elastic moduli, large hardness and toughness suggested that CNO would be applicable to design industrial machineries. The ductile to brittle transition is noticed at 20 GPa. The indirect bandgap of CNO proclaims its suitability for photovoltaic and IR photodetector applications. The total and partial density of states are calculated to show in evidence the contribution of individual atomic orbitals in the formation of bands. The pressure changes orbitals hybridization which can be substantiated by the change in the bandgap. Strong covalency of the Nb–O bond and antibonding character of Cs–O have been anticipated by the Mulliken population analysis and by the contour maps of electron charge density. The low carrier effective mass and high mobility carriers predict the good electrical conductivity of the material. The calculated values of conduction and valance band edge potential illustrate the excellent water-splitting and environmental pollutants degradation properties of CNO.

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“… 28 20 4.01 64.48 This work 3.98 63.04 Ref. 28 30 3.96 62.10 This work 3.94 61.16 Ref. 28 40 3.92 59.93 This work 3.90 59.32 Ref.…”

Section: Resultsmentioning

confidence: 99%

“… 28 30 3.96 62.10 This work 3.94 61.16 Ref. 28 40 3.92 59.93 This work 3.90 59.32 Ref. 28 50 3.88 58.41 This work 3.87 57.86 Ref.…”

Section: Resultsmentioning

confidence: 99%

“… 17 10 4.07 67.42 This work 4.04 65.94 Ref. 28 20 4.01 64.48 This work 3.98 63.04 Ref. 28 30 3.96 62.10 This work 3.94 61.16 Ref.…”

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Elastic, optoelectronic and photocatalytic properties of semiconducting CsNbO3: first principles insights

Monira

Helal

Liton

et al. 2023

Sci Rep

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Analyzing the physical properties of perovskite oxides CeBO₃ (B=Be, Mg) for optoelectronic and thermoelectric applications

Ali,

Anissa,

Radouane

et al. 2024

Mod. Phys. Lett. B

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The structural, electronic, elastic, thermoelectric and optical properties of CeBO3 (B = Be, Mg) oxide perovskites were investigated using density functional theory. Exchange and correlation effects were addressed through the GGA approximation and the TB-mBJ potential. Thermodynamic stability was confirmed by assessing cohesive energy and formation enthalpy. The band structures reveal a semiconductor nature with a moderate indirect band gap of 0.73 (CeBeO3) and 0.51 (CeMgO3). The TB-mBJ approximation has enhanced the gap value with a 55% approaching rate. These compounds exhibited a rigid and elastically anisotropic behavior with chemical bonds manifesting as a mixture of metallic and covalent types. The CeBeO3 displayed ductility while CeMgO3 exhibited brittleness. The optical examination suggests that these oxides exhibit activity across a broad range of the electromagnetic spectrum. Their strong reflectivity in the near-infrared region was particularly noteworthy suggesting potential use as effective shields in this domain. The replacement of beryllium with a magnesium atom enhanced thermoelectric performance by reducing thermal conductivity and increasing the merit factor. Based on the obtained results, the semiconductor perovskites CeBeO3 and CeMgO3 hold promise for efficient applications in optical and thermoelectric devices.

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Structural, electronic, optical and thermoelectric properties of LaMO₃ (M = Ga or In) cubic perovskites: DFT study

Selmani,

Labrim,

Bahmad

2024

Mod. Phys. Lett. B

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In this work, we present theoretical calculations of the structural, electronic, optical and thermoelectric properties of the perovskite oxides LaMO3 (M = Ga or In) using density functional theory (DFT) with GGA–PBE approximation, as implemented in the ABINIT code. The cubic crystal structure of LaMO3 (M = Ga or In) compounds changes and its volume increases when the Ga atom is replaced by an In atom. In addition, negative formation energies suggest the thermodynamic stability of the studied compounds. Electron charge densities reveal an ionic bond between La and O, while the bond between M and O appears covalent. Electronic properties showed the indirect semiconducting behavior of LaGaO3 and LaInO3 perovskites. The calculated indirect bandgaps [Formula: see text] (R–[Formula: see text]) are found to be 3.34[Formula: see text]eV for LaGaO3 and 2.08[Formula: see text]eV for LaInO3. In addition, optical characteristics are determined in terms of real [Formula: see text]([Formula: see text]) and imaginary [Formula: see text]([Formula: see text]) parts of dielectric constant [Formula: see text], refractive index [Formula: see text], absorption coefficient [Formula: see text], reflectivity [Formula: see text], energy loss function [Formula: see text], optical conductivity [Formula: see text] and transmittance [Formula: see text] are also studied. Optical absorption of light energy has been observed in both the visible and ultraviolet ranges, increasing the importance of the studied materials for optoelectronic applications. Finally, the thermoelectric performance of LaMO3 (M = Ga or In) materials has been explored using the Boltzmann transport theory implemented in the BoltzTraP software package.

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Effect of pressure on structural, electronic dispersion relations, optical and thermoelectric properties of CsNbO3 perovskite for photovoltaic and energy applications

Cited by 3 publications

References 27 publications

Elastic, optoelectronic and photocatalytic properties of semiconducting CsNbO3: first principles insights

Elastic, optoelectronic and photocatalytic properties of semiconducting CsNbO3: first principles insights

Analyzing the physical properties of perovskite oxides CeBO₃ (B=Be, Mg) for optoelectronic and thermoelectric applications

Structural, electronic, optical and thermoelectric properties of LaMO₃ (M = Ga or In) cubic perovskites: DFT study

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Effect of pressure on structural, electronic dispersion relations, optical and thermoelectric properties of CsNbO3 perovskite for photovoltaic and energy applications

Cited by 3 publications

References 27 publications

Elastic, optoelectronic and photocatalytic properties of semiconducting CsNbO3: first principles insights

Elastic, optoelectronic and photocatalytic properties of semiconducting CsNbO3: first principles insights

Analyzing the physical properties of perovskite oxides CeBO3 (B=Be, Mg) for optoelectronic and thermoelectric applications

Structural, electronic, optical and thermoelectric properties of LaMO3 (M = Ga or In) cubic perovskites: DFT study

Contact Info

Product

Resources

About

Analyzing the physical properties of perovskite oxides CeBO₃ (B=Be, Mg) for optoelectronic and thermoelectric applications

Structural, electronic, optical and thermoelectric properties of LaMO₃ (M = Ga or In) cubic perovskites: DFT study