DFT Study of TlSrF3: Structural, Optical, and Thermodynamic Properties

H. Mesbaha, M.N. Belkaida, M. Kadjaoudb, M.I. Zianec, Y. Larbahd, T. Khatire aLaboratory of Radiation Analysis and Applications (LAAR), University of Science and Technology Oran, Mohamed Boudiaf, PO Box 1505, El M’Naouar, 31000 Oran, Algeria bPhysics Department, Djillali Liabés University, BP 89 22000 Sidi-Bel-Abbès, Algeria cLaboratory of Electrical and Materials Engineering (LGEM), Higher School of Electrical and Energetic Engineering of Oran (ESGEEO), Oran, Algeria dNuclear Research Center of Algiers (CRNA),02, Boulevard Frantz Fanon, B.P. 399, Algiers, 16000, Algeria ePhysics Department, Faculty of Science, Sétif-1 University, 19000, Setif, Algeria

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Perovskite materials with the general formula ABX3 have attracted considerable interest due to their broad potential in applications such as optoelectronics, solar energy conversion, and catalysis. In this study, the fluoroperovskite compound TlSrF3 is theoretically investigated for its suitability for scintillation detector applications. A comprehensive analysis of its structural, electronic, optical, and thermodynamic properties was conducted using density functional theory. The results reveal that TlSrF3 confirms a stable cubic perovskite phase with the space group Pm-3m (no. 221). The calculated electronic band structure and density of states reveal a direct, wide band gap of approximately 4.40 eV at a high-symmetry point in the Brillouin zone, indicative of strong insulating behavior. Optical properties analyzed over the photon energy range of 0–14 eV show high isotropy between the εxx and εzz components, significant ultraviolet absorption, and excellent transparency in the visible region — key features for scintillation detection. Thermodynamic stability across wide temperature and pressure ranges is confirmed via the GIBBS2 code calculations. In the absence of experimental data, these theoretical insights offer a reliable foundation for future experimental validation and device-level integration. This work confirms the potential of fluoroperovskites as functional materials in advanced detection and energy technologies.

DOI:10.12693/APhysPolA.149.106 topics: uoroperovskite TlSrF3, ab initio calculation, optical properties, thermodynamic quantities