Abstract
Abstract
This work presents a computational study of the physical properties such as structural, electronic, optical and thermal properties of XSbF3 (X = Ba and Ra) fluoroperovskites. The calculations were performed using the density functional theory (DFT) calculations in conjunction with Quantum Espresso code. The stability of the crystal structure XSbF3 compounds is determined by binding energy
(
E
b
)
computations. The
E
b
values for BaSbF3 and RaSbF3 compounds are
−
19.25
and
−
20.04
eV
respectively, indicating that both studied compounds are stable. The optimized lattice constants for BaSbF3 and RaSbF3 compounds are 5.03 and 5.06 Å, respectively. The evaluation of electronic properties is conducted by electronic band structure, total density of states (DOS), and partial density of states (PDOS). It is observed from the PDOS plots that the p-states of Sb and F whereas the d-states of X atoms have the major contribution in the formation of the band structure. Various optical properties have been computed and compared. The static value of
ε
1
0
highlights the metallic nature of the studied compounds while RaSbF3 stands out for having the highest recorded value of
ε
2
0
.
The maximum
n
ω
values for BaSbF3 and RaSbF3 are 8.46 and 6.86 respectively indicating their potential for photoelectric applications. Furthermore when examining the properties it is evident that the BaSbF3 compound stands out as a material for energy storage because of its higher electron energy at 2.36 KJ/N.mol and lower electron free energy of −2.55 KJ/N.mol compared to the RaSbF3 compound. On the other hand, the RaSbF3 compound is an efficient material for catalysis due to its high ability to absorb heat energy from the external source, as compared to the BaSbF3 compound. This study is the first computational investigation of XSbF3 (X is Ba and Ra) compounds, which provides valuable insights into the physical properties of sb-based fluroperovskites and their potential applications.
Funder
King Saud University, Riyadh, Saudi Arabia
Reference92 articles.
1. An insight into the electronic, optical and transport properties of promising zintl-phase BaMg2P2;Munir;Physica,2021
2. Ground state electronic structure, optical and thermoelectric response of Zintl phase MgAl2X2 (X = C, Sb) for renewable energy applications;Fatima;Physica,2022
3. Spin-polarized electromagnetic and optical response of full-Heusler Co2VZ (Z = Al, Be) alloys for spintronic application;Munir;The European Physical Journal Plus,2021
4. Efficient hydrogen storage in LiMgF3: a first principle study;Mubashir;Int. J. Hydrogen Energy,2024
5. First-principles evaluation of LiCaF3-αHα as an effective material for solid-state hydrogen storage.;Ali;Journal of Energy Storage,2024
Cited by
6 articles.
订阅此论文施引文献
订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献