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. 2023 Jun 20;13(27):18788-18798.
doi: 10.1039/d3ra02878j. eCollection 2023 Jun 15.

Probing the physical properties for prospective high energy applications of QMnF3 (Q = Ga, In) halide perovskites compounds employing the framework of density functional theory

Fareesa Tasneem Tahir  1 , Mudasser Husain  2 , Nourreddine Sfina  3 , Ahmed Azzouz Rached  4 , Majid Khan  1 , Nasir Rahman  2
Affiliations

Probing the physical properties for prospective high energy applications of QMnF3 (Q = Ga, In) halide perovskites compounds employing the framework of density functional theory

Fareesa Tasneem Tahir et al. RSC Adv. .

Abstract

We use WIEN2K to conduct density functional theory computations to explore the structural, thermodynamic, optoelectronic, and mechanical properties of fluoroperovskites QMnF3 (Q = Ga, In). The application of the Birch-Murnaghan equation to the energy versus volume, formation energy, and tolerance factor confirms the structural stability of these two QMnF3 (Q = Ga, In) materials. The thermodynamic stability of the compounds is confirmed by the results of the phonon calculation, while the mechanical stability is confirmed from the values of the elastic constants. GaMnF3 demonstrates a high capacity to withstand both compressive and shear stresses. A lower bulk modulus is responsible for the weaker ability of InMnF3 to endure changes in volume. Compared to GaMnF3, InMnF3 possesses rigidity having greater shear modulus, indicating greater resistance to changes in shape. However, both compounds are characterized as mechanically brittle, anisotropic, and ductile. The band structure that was determined indicates that both GaMnF3 and InMnF3 exhibit a metallic character. The density of states analysis further supports the metallic nature of GaMnF3 and InMnF3. In GaMnF3, the "Mn" and "F" atoms in the valence band significantly participate in the total density of states, whereas in InMnF3, both "Mn" and "F" atoms also dominate the total density of states. The values of ε1(0) computed for GaMnF3 and InMnF3 are positive i.e. > 0, and agree with Penn's model. We calculate the optical properties for both GaMnF3 and InMnF3 and the potential of these materials of interest for applications in optoelectronic gadgets including light-emitting diodes is attributed to their absorption in the ultraviolet-visible zone. We believe that this work may provide comprehensive insight, encouraging further exploration of experimental studies.

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Conflict of interest statement

There are no conflicts to declare.

Figures

Fig. 1
Fig. 1. Crystalline cubic structure of QMnF3 (Q = Ga, In) fluoroperovskites compounds.
Fig. 2
Fig. 2. Optimization curves of energy versus volume for (a) GaMnF3 (b) InMnF3 ternary fluoroperovskites compounds.
Fig. 3
Fig. 3. Phonon band dispersions curves of frequency vs. momentum for ternary GaMnF3 and InMnF3 fluoroperovskites.
Fig. 4
Fig. 4. Phonons density of states for GaMnF3 and InMnF3 ternary fluoroperovskites compounds.
Fig. 5
Fig. 5. Band structures fitted with DOS of (a) GaMnF3 and (b) InMnF3 ternary fluoroperovskites compounds.
Fig. 6
Fig. 6. The total density of states and partial density of states (a) GaMnF3 (b) InMnF3 ternary fluoroperovskites compounds.
Fig. 7
Fig. 7. Real (a) and imaginary (b) parts of the dielectric function of QMnF3 (where Q = Ga, In) fluoro-perovskites.
Fig. 8
Fig. 8. The absorption coefficient for the QMnF3 (where Q = Ga, In) fluoro-perovskites.
Fig. 9
Fig. 9. The reflectivity of the QMnF3 (where Q = Ga, In) fluoro-perovskites.
Fig. 10
Fig. 10. Optical conductivity of ternary QMnF3 (where Q = Ga, In) fluoroperovskites.
Fig. 11
Fig. 11. Refractive index for ternary QMnF3 (where Q = Ga, In) fluoro-perovskites.
Fig. 12
Fig. 12. Extension Coefficient for ternary QMnF3 (where Q = Ga, In) fluoroperovskites compounds.
Fig. 13
Fig. 13. The energy loss function for ternary QMnF3 (where Q = Ga, In) fluoro-perovskites.
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