Investigating the Physical Properties of Thallium-Based Ternary TlXF3 (X = Be, Sr) Fluoroperovskite Compounds for Prospective Applications

Gohar Ayub; Abdur Rauf; Mudasser Husain; Ali Algahtani; Vineet Tirth; Tawfiq Al-Mughanam; Abdulaziz H Alghtani; Nourreddine Sfina; Nasir Rahman; Mohammad Sohail; Rajwali Khan; Ahmed Azzouz-Rached; Aurangzeb Khan; Nora Hamad Al-Shaalan; Sarah Alharthi; Saif A Alharthy; Mohammed A Amin

doi:10.1021/acsomega.3c00549

Investigating the Physical Properties of Thallium-Based Ternary TlXF₃ (X = Be, Sr) Fluoroperovskite Compounds for Prospective Applications

ACS Omega. 2023 May 9;8(20):17779-17787. doi: 10.1021/acsomega.3c00549. eCollection 2023 May 23.

Authors

Gohar Ayub¹, Abdur Rauf^{2

3}, Mudasser Husain¹, Ali Algahtani^{4

5}, Vineet Tirth^{4

5}, Tawfiq Al-Mughanam⁶, Abdulaziz H Alghtani⁷, Nourreddine Sfina^{8

9}, Nasir Rahman¹, Mohammad Sohail¹, Rajwali Khan¹, Ahmed Azzouz-Rached¹⁰, Aurangzeb Khan¹¹, Nora Hamad Al-Shaalan¹², Sarah Alharthi^{13

14}, Saif A Alharthy^{15

16}, Mohammed A Amin¹³

Affiliations

¹ Department of Physics, University of Lakki Marwat, 28420 Lakki Marwat, Khyber Pakhtunkhwa, Pakistan.
² Institute for Advanced Study (IAS), Shenzhen University, Nanhai Avenue, Shenzhen 518060, Guangdong, P. R. China.
³ College of Physics and Optoelectronics Engineering, Shenzhen University, Shenzhen 518060, Guangdong, P. R. China.
⁴ Mechanical Engineering Department, College of Engineering, King Khalid University, Abha 61421, Saudi Arabia.
⁵ Research Center for Advanced Materials Science (RCAMS), King Khalid University, Guraiger, P.O. Box No. 9004, Abha 61413, Asir, Saudi Arabia.
⁶ Department of Mechanical Engineering, College of Engineering, King Faisal University, P. O. Box 380, Al-Ahsa 31982, Saudi Arabia.
⁷ Department of Mechanical Engineering, College of Engineering, Taif University, P.O. Box 11099, Taif 21944, Saudi Arabia.
⁸ College of Sciences and Arts in Mahayel Asir, Department of Physics, King Khalid University, Abha 61421, Saudi Arabia.
⁹ Département de Physique, Faculté des Sciences de Monastir, Laboratoire de la Matière Condensée et des Nanosciences (LMCN), Université de Monastir, Avenue de l'Environnement, 5019 Monastir, Tunisia.
¹⁰ Magnetic Materials Laboratory, Faculty of Exact Sciences, Djillali Liabes University of Sidi Bel-Abbes, Sidi Bel Abbès 22000, Algeria.
¹¹ Department of Physics, Abdul Wali Khan University, 23200 Mardan, Pakistan.
¹² Department of Chemistry, College of Science, Princess Nourah Bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi Arabia.
¹³ Department of Chemistry, College of Science, Taif University, P.O. Box 11099, Taif 21944, Saudi Arabia.
¹⁴ Center of Advanced Research in Science and Technology, Taif University, P.O. Box 11099, Taif 21944, Saudi Arabia.
¹⁵ Department of Medical Laboratory Sciences, Faculty of Applied Medical Sciences, King Abdulaziz University, P.O. Box 80216, Jeddah 21589, Saudi Arabia.
¹⁶ King Fahd Medical Research Center, King Abdulaziz University, P.O. Box 80216, Jeddah 21589, Saudi Arabia.

Abstract

In the present work, several properties of fluoroperovskites are computed and examined through the approximations of trans- and blaha-modified Becke-Johnson (TB-mBJ) and generalized gradient approximation of Perdew-Burke-Ernzerhof (GGA-PBE) integrated within density functional theory (DFT). The lattice parameters for cubic TlXF₃ (X = Be, Sr) ternary fluoroperovskite compounds at an optimized state are examined and their values are used to calculate the fundamental physical properties. TlXF₃ (X = Be and Sr) cubic fluoroperovskite compounds contain no inversion symmetry and are thus a non-centrosymmetric system. The phonon dispersion spectra confirm the thermodynamic stability of these compounds. The results of electronic properties clarify that both the compounds possess a 4.3 eV of indirect band gap from M-X for TlBeF₃ and a direct band gap of 6.03 eV from X-X for TlSrF₃, which display that both compounds are insulators. Furthermore, the dielectric function is considered to explore optical properties like reflectivity, refractive index, absorption coefficient, etc., and the different types of transitions between the bands were investigated by using the imaginary part of the dielectric function. Mechanically, the compounds of interest are computed to be stable and possess high bulk modulus values, and the ratio of "G/B" is higher than "1", which indicates the strong and ductile nature of the compound. Based on our computations for the selected materials, we deem an efficient application of these compounds in an industrial application, which will provide a reference for future work.