In:
Physica Scripta, IOP Publishing
Abstract:
Mechanical, optoelectronic and thermoelectric characteristics of K2NaTlX6 (X=Cl, Br, I) double perovskites (DPs) were investigated using a DFT approach. The tolerance factors (tF) as well as formation energy were computed to demonstrate the structural and thermodynamic stability, and their values dropped within the acceptable stable zone. The compounds have direct band gaps for the anions Cl, Br, as well as I-based double perovskites, correspondingly, of 3.4 eV, 2.1 eV, and 0.8 eV based on band structure calculation. When evaluating applications for solar cells and optoelectronics, the direct band gap assures the inter-band transition, an essential component. The studied DPs are also examined in the form of the optical absorption, and dielectric constant with energies ranging from 0-10eV, ensuring absorption between infrared and visible regions. Additionally, studied DPs are suitable candidates for thermoelectric applications due to the Seebeck coefficient, electric conductivity, and the figure of merit, all addressed in Boltzmann theory. & #xD;
Type of Medium:
Online Resource
ISSN:
0031-8949
,
1402-4896
DOI:
10.1088/1402-4896/acfd65
Language:
Unknown
Publisher:
IOP Publishing
Publication Date:
2023
detail.hit.zdb_id:
1477351-X
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