Semiconducting-metallic phase transition with tunable optoelectronics and mechanical properties of halide perovskites TlGeX3 (X = F, Cl) under pressure

We explored the mechanical, elastic, electronic, and optical properties of the thallium-based perovskite of TlGeX 3 (X = F, Cl) using first-principles calculations within the framework of density functional theory under various hydrostatic pressures up to 25 GPa. The thermodynamic and mechanical sta...

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Bibliographic Details
Published in:Journal of materials science. Materials in electronics 2023-12, Vol.34 (36), p.2327, Article 2327
Main Authors: Marjaoui, Adil, Ait Tamerd, Mohamed, Zanouni, Mohamed
Format: Article
Language:English
Subjects:
Absorption
Bulk modulus
Characterization and Evaluation of Materials
Chemistry and Materials Science
Constants
Density functional theory
Elastic properties
First principles
Free energy
Heat of formation
Hydrostatic pressure
Materials Science
Mathematical analysis
Mechanical properties
Modulus of elasticity
Optical and Electronic Materials
Optical properties
Optoelectronic devices
Perovskites
Phase transitions
Photovoltaic cells
Refractivity
Shear modulus
Solar cells
Thallium
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Summary:We explored the mechanical, elastic, electronic, and optical properties of the thallium-based perovskite of TlGeX 3 (X = F, Cl) using first-principles calculations within the framework of density functional theory under various hydrostatic pressures up to 25 GPa. The thermodynamic and mechanical stability of these perovskites was investigated using the formation energy and elastic constants, and the results show that the perovskites are stables and ductiles. Furthermore, the band calculations show that all perovskites are semiconductors with a band gap of 1.66 and 0.81 eV for TlGeF 3 and TGeCl 3 , respectively, at 0 GPa. In addition, we explored the essential optical properties of the cubic perovskites TlGeX 3 (X = F, Cl) in detail under different hydrostatic pressure values from 0 to 25 GPa, including optical absorption, reflectivity, refractive index, and imaginary and real parts of dielectric functions. The calculations show that the Bulk modulus B, Shear modulus G, Young’s modulus E and the elastic constants (C 11 and C 12 ) increase with the pressure, indicating that applying hydrostatic pressure improves the hardness of perovskites TlGeX 3 (X = F, Cl). Our findings imply that these perovskites show high absorption and transition in nature from semiconductor-to-metal in the perovskites TlGeF 3 and TlGeCl 3 , making them as a promising candidates for solar cells, ultraviolet absorbers, and optoelectronic device applications.
ISSN:0957-4522
1573-482X
DOI:10.1007/s10854-023-11737-4