The screening of the potential features of potassium-based K2BGaI6 (B = Tl, Rb) double perovskites for eco-friendly technologies: a first-principles study

• Published in: Optical and quantum electronics Vol. 56; no. 7
• Main Authors: Ain, Quratul, Munir, Junaid, Murtaza, Hudabia, Ghaithan, Hamid M., Aldwayyan, Abdullah S., Ahmed, Abdullah Ahmed Ali, Qaid, Saif M. H.
• Format: Journal Article
• Language: English
• Published: New York Springer US 06-06-2024; Springer Nature B.V
• Subjects: Characterization and Evaluation of Materials; Computer Communication Networks; Debye temperature; Electrical Engineering; Electrical resistivity; Energy gap; Enthalpy; First principles; High temperature; Lasers; Optical Devices; Optics; Parameters; Perovskites; Phase stability; Photonics; Physical properties; Physics; Physics and Astronomy; Optical parameters; Thermoelectric applications; First-principles computations; Tolerance factor
• ISSN: 1572-817X; 0306-8919; 1572-817X
• DOI: 10.1007/s11082-024-07117-9

Utilizing first-principles calculations, this study explores the physical characteristics of K
2
BGaI
6
(B = Tl, Rb) double perovskites with the objective of gaining a deeper understanding of their viability for renewable applications. In evaluating the phase stability, we calculated the formation enthalpies, tolerance factor and optimization energies, demonstrating that both compounds exhibit stability and are conducive to experimental synthesis. The semiconducting nature of perovskites is manifested through an energy gap, with values of 1.11 eV at (L–X) for K
2
TlGaI
6
and 1.2 eV at (L–L) for K
2
RbGaI
6
, which is also reflected from density of states. Both perovskites display ductile characteristics, but the hardness factor indicates greater strength for K
2
RbGaI
6
. The Kleinman parameter value for K
2
RbGaI
6
and K
2
TlGaI
6
indicates a prevalence of bond stretching. The Debye and melting temperatures of K
2
RbGaI
6
surpass that of K
2
TlGaI
6
. The assessment of optical response involves examining various parameters that reveal absorption in both the visible and UV regions. The thermoelectric response is gauged by examining prominent values in electrical conductivity, Seebeck, and ZT parameters at high elevated temperatures. The collective findings favor the utilization of K
2
BGaI
6
(B = Tl, Rb) perovskites in environmentally friendly technologies.