Ab initio Insight of the Electronic, Structural, Mechanical and Optical Properties of X$$_3$$P$$_2$$ (X= Mg, Ca) from GGA and Hybrid Functional (HSE06)

In this study, structural, electronic, optical, thermoelectric, and thermodynamics properties of vacancy‐ordered double perovskites Rb2XCl6 (X = Se, Ti) were explored theoretically. The results revealed that Rb2SeCl6 and Rb2TiCl6 are indirect band gap (Eg) semiconductors with Eg values of 2.95 eV, and 2.84 eV respectively. The calculated properties (phonons, elastic constant, Poisson's ratio, and Pugh's ratio) revealed that both materials are dynamically and chemically stable and can exhibit brittle (Rb2SeCl6) and ductile (Rb2TiCl6) nature. From the analysis of optical parameters, it was noticed that the refractive index of the materials has a value of 1.5–2.0 where light absorption was found from the visible to the ultraviolet region. The thermoelectric properties determined by using the BoltzTrap code demonstrated that at room temperature, the Figure of merit (ZT) was found to be 0.74 and 0.76 for Rb2SeCl6 and Rb2TiCl6, respectively. Despite a moderate value of ZT in such materials, further studies might explore effective methods for tuning the electronic band gap and improving the thermoelectric response of the material for practical energy production applications.

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“…The refractive index, n (ω) determines the light speed versus density of the material 74 . The obtained data is shown in Figure 6D.…”

Section: Resultsmentioning

confidence: 95%

“…The refractive index, n (ω) determines the light speed versus density of the material. 74 The obtained data is shown in Figure 6D. The peaks of n (ω) display the plasmonic region meaning that at these energies, light is polarized resonantly.…”

Section: Optical Propertiesmentioning

confidence: 95%

A theoretical investigation of the lead‐free double perovskites halides Rb₂XCl₆ (X = Se, Ti) for optoelectronic and thermoelectric applications

Al‐Qaisi

Mebed

Mushtaq³

et al. 2023

J Comput Chem

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“…The cubic compositions were stable when the deformed arrangement contained higher energy than the cubic state. Consequently, the condition limited the parameters for the elastic constants to

C_{11} - C_{12} > 0,

C_{11} > 0,

C_{44} > 0,

C_{11} + 2 C_{12} > 0

, 23,42 where

C_{11}

represents the longitudinal elastic variable that represents elasticity along a unit cell's axis and

C_{12}

as well as

C_{44}

are the shear elastic parameters that denote shape elasticity 43 …”

Section: Resultsmentioning

confidence: 99%

Study of mechanical, optical, and thermoelectric characteristics ofBa₂XMoO₆(X = Zn, Cd) double perovskite for energy harvesting

Al‐Qaisi,

Rached,

Alrebdi

et al. 2023

J Comput Chem

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The double perovskites are become the emerging aspirant to fulfill the demand of energy. Therefore, the optoelectronic, elastic and transport characteristics of Ba2XMoO6 (X = Zn, Cd) are addressed systemically. The elastic constants show the mechanical stability. The nature of Ba2ZnMoO6 is brittle and Ba2CdMoO6 is ductile with large values of Debye temperature covalent bonding. The electronic band structures exhibit band gaps of 2.81 and 2.98 eV, which increase their importance for optoelectronic applications. The absorption of light energy, optical loss, refractive index, polarization of light energy are addressed in the energy range zero to 14 eV. Furthermore, thermoelectric characteristics are computed against chemical potentials at 300, 600, and 900 K. The chemical potential decides the p‐type nature, with holes as majority carriers. The increasing temperature increases the power factor and figure of merit. Therefore, the optoelectronic and thermoelectric characteristics reveals the importance of studied DPs for energy applications.

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“…The three elastic constants are found to all be positive and meet the Born stability criteria [49,50], thus demonstrating the mechanical stability of the studied DPs materials. Using the SOECs, the anisotropic factor (A) [51] has also been determined. Both DPs are extremely anisotropic due to a considerable discrepancy in the shear elastic and longitudinal constants, as evidenced by the anisotropic factor divergence from unity.…”

Section: Structural and Elastic Propertiesmentioning

confidence: 99%

Opto-electronic and thermoelectric properties of free-lead inorganic double perovskites Rb/Cs₂ScAuI₆ for energy devices

et al. 2023

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Nowadays, the search for renewable and sustainable energies is a global concern worldwide. In this regard, extensive studies are devoted to inorganic perovskites; nonetheless, the latter suffers from several drawbacks, such as lead toxicity. In this paper, structural stability, optoelectronics and thermoelectric characteristics of double perovskites (DPs) Rb/Cs2ScAuI6 have been systematically explained. The phonon dispersion is evaluated for structural existence, and the formation energy is determined to confirm thermodynamic stability. In addition, the elastic constants fulfilled the Born stability criteria, and Pugh's ratio (B/G) confirms the ductile nature of studied DPs. The obtained results for electronic characteristics of Rb/Cs2ScAuI6 using mBJ+SOC and HSE06 show that the indirect bandgap nature has bandgap values 1.40/1.95 eV and 1.36/1.90 eV, respectively. Further, optical characteristics of DPs have been investigated in terms of dielectric function up to incident photon energy 0-12 eV. Besides, the transport behavior in terms of temperature, carrier concentration, and chemical potential calculated using the BoltzTrap code indicates that both DPs low thermal conductivity, high electrical conductivity, and high Seebeck coefficient.

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Ab initio Insight of the Electronic, Structural, Mechanical and Optical Properties of X$$_3$$P$$_2$$ (X= Mg, Ca) from GGA and Hybrid Functional (HSE06)

Cited by 16 publications

References 27 publications

A theoretical investigation of the lead‐free double perovskites halides Rb₂XCl₆ (X = Se, Ti) for optoelectronic and thermoelectric applications

A theoretical investigation of the lead‐free double perovskites halides Rb₂XCl₆ (X = Se, Ti) for optoelectronic and thermoelectric applications

Study of mechanical, optical, and thermoelectric characteristics ofBa₂XMoO₆(X = Zn, Cd) double perovskite for energy harvesting

Opto-electronic and thermoelectric properties of free-lead inorganic double perovskites Rb/Cs₂ScAuI₆ for energy devices

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Ab initio Insight of the Electronic, Structural, Mechanical and Optical Properties of X$$_3$$P$$_2$$ (X= Mg, Ca) from GGA and Hybrid Functional (HSE06)

Cited by 16 publications

References 27 publications

A theoretical investigation of the lead‐free double perovskites halides Rb2XCl6 (X = Se, Ti) for optoelectronic and thermoelectric applications

A theoretical investigation of the lead‐free double perovskites halides Rb2XCl6 (X = Se, Ti) for optoelectronic and thermoelectric applications

Study of mechanical, optical, and thermoelectric characteristics ofBa2XMoO6(X = Zn, Cd) double perovskite for energy harvesting

Opto-electronic and thermoelectric properties of free-lead inorganic double perovskites Rb/Cs2ScAuI6 for energy devices

Contact Info

Product

Resources

About

A theoretical investigation of the lead‐free double perovskites halides Rb₂XCl₆ (X = Se, Ti) for optoelectronic and thermoelectric applications

A theoretical investigation of the lead‐free double perovskites halides Rb₂XCl₆ (X = Se, Ti) for optoelectronic and thermoelectric applications

Study of mechanical, optical, and thermoelectric characteristics ofBa₂XMoO₆(X = Zn, Cd) double perovskite for energy harvesting

Opto-electronic and thermoelectric properties of free-lead inorganic double perovskites Rb/Cs₂ScAuI₆ for energy devices