Electronic structure, elastic, optical and thermodynamic properties of cubic perovskite NaBaF3 with pressure effects: First-principles calculations

Jin, Zhenhang; Wu, Yiman; Li, Song; Wu, Qingfeng; Chen, Shanjun; Chen, Yan; Zhang, Weibin; Zhang, Chuanzhao

doi:10.1016/j.rinp.2021.103860

Cited by 40 publications

(8 citation statements)

References 51 publications

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“…This increment is a result of the decrease in the lattice constants which increases the electron transition integral. This makes the band gap increase [18]. To further obtain an accurate value of the energy band gap, a more robust exchange-correlation function, TB-mBJ is used to investigate the electronic band structure of Cs 2 AgInCl 6 .…”

Section: ( ) < mentioning

confidence: 99%

“…Bhamu et al [14] reported variations in the magnitude of Cs 2 AgInCl 6 band gap energy when strained. Pressure can induce semiconductor to metal transition [15], phase transition [16,17], amorphization [17], mechanical stabilty and improvement in the absorption coefficient [18]. The effect of pressure on the structural and opto-electronic properties of Cs 2 AgInCl 6 has not been reported.…”

Section: Introductionmentioning

confidence: 99%

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Pressure effects on the opto-electronic and mechanical properties of the double perovskite Cs₂AgInCl₆

Sholagberu¹,

Yahya²,

Adewale³

2022

Phys. Scr.

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The double perovskite Cs2AgInCl6is a potential material for the absorbing layer of a thin ﬁlm solar cell due to its direct band gap. The only current limitation the material has is its wide band gap. A careful engineering of its structural, mechanical and opto-electronic properties with the aid of hydrostatic pressure ranging from 0 GPa – 16 GPa has been studied using density functional theory. The calculations were carried out using GGA-PBEsol exchange correlation functional. It is found that the lattice constant reduces as the pressure increases, while the bulk modulus increases as the exerted pressure increases. The bulk moduli calculated from the elastic constants are found to be in agreement with those obtained via Birch-Murnaghan equation of state. This indicates the accuracy of the calculations, and it is achieved at all pressure values. The mechanical properties of the material are investigated, and the material is found to be anisotropic and ductile at all pressure considered. Due to the underestimation of the energy band gap by GGA-PBEsol exchange correlation functional, TB-mBJ, a metaGGA functional, was used to calculate the electronic and optical properties. The energy band gap is found to reduce from 2.746 eV at ambient pressure to 2.482 eV at 6 GPa and momentarily increases until it reached 2.501 eV at 16 GPa. The optical properties of Cs2AgInCl6 revealed its absorption threshold is in the visible range, although a shift in the absorption threshold is observed as pressure is applied on it. An 8.7 % increase in the refractive index is observed as pressure increases. The calculated absorption coeﬃcient corresponds reasonably with the calculated band gap. The electron energy loss function and reﬂectivity of the material have also been investigated.

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Section: ( ) < mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Pressure effects on the opto-electronic and mechanical properties of the double perovskite Cs₂AgInCl₆

Sholagberu¹,

Yahya²,

Adewale³

2022

Phys. Scr.

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“…68,69 Other important optical parameters such as n ( ω ), k ( ω ), R ( ω ), α ( ω ), L ( ω ) and σ ( ω ) can be deduced through the complex dielectric function. 70,71 The calculated ε 1 ( ω ), ε 2 ( ω ) spectra, refractive index n ( ω ) and extinction coefficient k ( ω ) of M 2 AgAlX 6 are shown in Fig. 4.…”

Section: Resultsmentioning

confidence: 99%

Theoretical exploration of mechanical, electronic structure and optical properties of aluminium based double halide perovskite

Tang

Zhao

et al. 2022

RSC Adv.

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“…Indeed, the bulk modulus B increases with increasing pressure, and it decreases when we increase the temperature. Therefore, the compressibility decreases with pressure at a certain temperature, while it increases with increasing temperature at a particular pressure [45].…”

Section: Thermodynamic Propertiesmentioning

confidence: 98%

Enhancement in physical properties of Pb-Based Perovskite Oxides ($PbGeO_{3}$): Ab initio Calculation

Agouri¹,

Waqdim²,

Abbassi³

et al. 2023

Preprint

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In the present paper, the electronic, structural, thermodynamic, and elastic properties of cubic P bGeO 3 perovskite oxide are presented and computed using the WIEN2k code. The structural properties have been evaluated and they are in good agreement with the theoretical and experimental data. A phonon dispersion is made and it reveals that the cubic P bGeO 3 perovskite is dynamically stable. In addition, the electronic properties of P bGeO 3 shows an opening gap energy, meaning a semiconductor behavior with an indirect band gap equal to 1.67 eV . Moreover, the obtained elastic constants of cubic P bGeO 3 satisfy Born's mechanical stability criteria, and this indicates that our compound behaves as a stable ductile material. The temperature-pressure effects on thermodynamic parameters are investigated using the Gibbs2 package. Finally, based on the obtained results about the cubic P bGeO 3 perovskite properties, we assume that this compound will have potential applications.

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Electronic structure, elastic, optical and thermodynamic properties of cubic perovskite NaBaF3 with pressure effects: First-principles calculations

Cited by 40 publications

References 51 publications

Pressure effects on the opto-electronic and mechanical properties of the double perovskite Cs₂AgInCl₆

Pressure effects on the opto-electronic and mechanical properties of the double perovskite Cs₂AgInCl₆

Theoretical exploration of mechanical, electronic structure and optical properties of aluminium based double halide perovskite

Enhancement in physical properties of Pb-Based Perovskite Oxides ($PbGeO_{3}$): Ab initio Calculation

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Electronic structure, elastic, optical and thermodynamic properties of cubic perovskite NaBaF3 with pressure effects: First-principles calculations

Cited by 40 publications

References 51 publications

Pressure effects on the opto-electronic and mechanical properties of the double perovskite Cs2AgInCl6

Pressure effects on the opto-electronic and mechanical properties of the double perovskite Cs2AgInCl6

Theoretical exploration of mechanical, electronic structure and optical properties of aluminium based double halide perovskite

Enhancement in physical properties of Pb-Based Perovskite Oxides ($PbGeO_{3}$): Ab initio Calculation

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Pressure effects on the opto-electronic and mechanical properties of the double perovskite Cs₂AgInCl₆

Pressure effects on the opto-electronic and mechanical properties of the double perovskite Cs₂AgInCl₆