Molecular dynamic study of perovskite with improved thermal and mechanical stability for solar cells application: Calculation the final strength of the modeled atomic structures and the Young's modulus

Omidi, Mohammad; Karimi, Zahra; Rahmani, Shirin; Bakhtiyari, Ali Naderi; Abdolmaleki, Mahmood Karimi

doi:10.1016/j.enganabound.2023.07.037

Cited by 2 publications

(1 citation statement)

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“…A mechanical study of the compressive strength of RbSnO 3 was carried out [29]. The maximum allowable stress for this material is 3.660 GPa in the X direction, 3.653 GPa in the Y direction and 3.386 GPa in the Z direction.…”

Section: Introductionmentioning

confidence: 99%

Study of structural, dynamical stability, electronic magnetic and optical properties of RbSnO₃ oxide perovskite compound using the density functional theory approach

Boualleg,

Meddour,

Gous

2024

Phys. Scr.

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This study investigates the structural, phonon ,elastic, electronic, magnetic and optical properties of cubic perovskite RbSnO3. The calculations are based on the linearized augmented plane wave method with total potential (FP-LAPW), implemented in the Wien2k code; two approximations are used for calculate properties, PBE-GGA and TB-mBJ . The values of the tolerance factor and the formation energy of this material indicate that it is stable in the cubic structure of Pm3̅m symmetry. The Born criteria for the compound under study confirm its mechanical stability, while its phonon dispersion curves confirm its dynamic stability. The results of the electronic and magnetic properties show that the compound is ferromagnetic (FM) semi-metallic (DM) with semiconductor behavior in the majority spin channel and with an indirect gap in the M → ɼ direction and having a total magnetic moment equal to 1 μB and a Curie temperature equal to 527 K. The optical spectra of the compound indicate high conductivity optical, strong reflection and strong absorption at high energies, around 20 eV. In view of these results, the RbSnO3 perovskite can be a promising candidate for spintronics applications as it can be used in optical devices working in the ultraviolet (UV) light region.

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Section: Introductionmentioning

confidence: 99%

Study of structural, dynamical stability, electronic magnetic and optical properties of RbSnO₃ oxide perovskite compound using the density functional theory approach

Boualleg,

Meddour,

Gous

2024

Phys. Scr.

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High-efficiency TOPCon solar cell with superior P + and P++ layer via one-step processing

Liu,

Sun,

Huang

et al. 2024

Solar Energy

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Molecular dynamic study of perovskite with improved thermal and mechanical stability for solar cells application: Calculation the final strength of the modeled atomic structures and the Young's modulus

Cited by 2 publications

References 37 publications

Study of structural, dynamical stability, electronic magnetic and optical properties of RbSnO₃ oxide perovskite compound using the density functional theory approach

Study of structural, dynamical stability, electronic magnetic and optical properties of RbSnO₃ oxide perovskite compound using the density functional theory approach

High-efficiency TOPCon solar cell with superior P + and P++ layer via one-step processing

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Molecular dynamic study of perovskite with improved thermal and mechanical stability for solar cells application: Calculation the final strength of the modeled atomic structures and the Young's modulus

Cited by 2 publications

References 37 publications

Study of structural, dynamical stability, electronic magnetic and optical properties of RbSnO3 oxide perovskite compound using the density functional theory approach

Study of structural, dynamical stability, electronic magnetic and optical properties of RbSnO3 oxide perovskite compound using the density functional theory approach

High-efficiency TOPCon solar cell with superior P + and P++ layer via one-step processing

Contact Info

Product

Resources

About

Study of structural, dynamical stability, electronic magnetic and optical properties of RbSnO₃ oxide perovskite compound using the density functional theory approach

Study of structural, dynamical stability, electronic magnetic and optical properties of RbSnO₃ oxide perovskite compound using the density functional theory approach