Enlightening the hydrostatic pressure variation effect on physical properties of mechanically stable La2Ge2O7 pyrochlore oxide: Insights from first principles for solar cell advancement

Herein this manuscript, we examine the structural, electronic, optical, elastic, mechanical, and thermoelectric attributes of the La2Ge2O7 under varying hydrostatic pressure (0–100 GPa). Comprehensive calculations were performed using GGA-PBE based on DFT in conjunction with the CASTEP program. Latt...

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Bibliographic Details
Published in:Physica. B, Condensed matter Condensed matter, 2025-01, Vol.697, p.416698, Article 416698
Main Authors: Tariq, Laiba, Mirza, Shafaat Hussain, Samhi, Muhammad Adnan, Jawad, Muhammad, Bano, Nargis, Zulfiqar, Muhammad, Parveen, Amna
Format: Article
Language:English
Subjects:
DFT
Photovoltaic application
Pressure variation
Pyrochlore oxide (La2Ge2O7)
Solar cell advancement
Thermoelectric devices
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Summary:Herein this manuscript, we examine the structural, electronic, optical, elastic, mechanical, and thermoelectric attributes of the La2Ge2O7 under varying hydrostatic pressure (0–100 GPa). Comprehensive calculations were performed using GGA-PBE based on DFT in conjunction with the CASTEP program. Lattice parameters and unit cell volume both show a propensity to decrease as pressure increases. The degree of localized electrons in different bands was confirmed by examining the pressure-induced total and partial density of states. The optical characteristics of La2Ge2O7 up to the 50eV energy range have been fully investigated. Interestingly, the material is mechanically stable following Boron stability conditions and exhibits ductile behavior under pressure ranging from 0 to 100 GPa. Thermoelectric properties like electrical and thermal conductivities, the Seebeck coefficient, and other related parameters are computed through BoltzTraP code analysis under varying pressure. Thus, La2Ge2O7 is suitable for future research in photovoltaic and thermoelectric device applications.
ISSN:0921-4526
DOI:10.1016/j.physb.2024.416698