Examining computationally the structural, elastic, optical, and electronic properties of CaQCl3 (Q = Li and K) chloroperovskites using DFT framework

Mudasser Husain; Nasir Rahman; Hind Albalawi; Safa Ezzine; Mongi Amami; Tahir Zaman; Altaf Ur Rehman; Mohammad Sohail; Rajwali Khan; Abid Ali Khan; Tahir; Aurangzeb Khan

doi:10.1039/d2ra05602j

Examining computationally the structural, elastic, optical, and electronic properties of CaQCl₃ (Q = Li and K) chloroperovskites using DFT framework

RSC Adv. 2022 Nov 11;12(50):32338-32349. doi: 10.1039/d2ra05602j. eCollection 2022 Nov 9.

Authors

Mudasser Husain¹, Nasir Rahman¹, Hind Albalawi², Safa Ezzine^{3

4}, Mongi Amami³, Tahir Zaman⁵, Altaf Ur Rehman⁶, Mohammad Sohail¹, Rajwali Khan¹, Abid Ali Khan⁷, Tahir⁸, Aurangzeb Khan^{9

10}

Affiliations

¹ Department of Physics, University of Lakki Marwat 28420 Lakki Marwat KPK Pakistan nasir@ulm.edu.pk.
² Department of Physics, College of Sciences, Princess Nourah bint Abdulrahman University (PNU) P.O. Box 84428 Riyadh 11671 Saudi Arabia.
³ Department of Chemistry, College of Sciences, King Khalid University Abha Saudi Arabia.
⁴ Laboratoire des Matériaux et de L'Environnement Pour le Développement Durable LR18ES10 9 Avenue Dr. Zoheir Sai Tunis 1006 Tunisia.
⁵ Department of Mathematics, Government Post Graduate College Karak KPK Pakistan.
⁶ Department of Physics, Riphah International University Lahore 54000 Pakistan.
⁷ Department of Chemical Sciences, University of Lakki Marwat 28420 Lakki Marwat KPK Pakistan.
⁸ Department of Physics, Pontifícia Universidade Católica do Rio de Janeiro Rua Marques de São Vicente 22451-900 Rio de Janeiro Brazil.
⁹ Department of Physics, Abdul Wali Khan University Mardan 23200 KPK Pakistan.
¹⁰ University of Lakki Marwat 28420 Lakki Marwat KPK Pakistan.

Abstract

This study presents the investigations of structural, elastic, optical, and electronic properties of CaQCl₃ (Q = Li and K) chloroperovskites for the first time using the DFT framework. The WIEN2K and IRelast packages are used in which the exchange-correlation potential of the modified Becke-Johnson potential (TB-mBJ) is used for obtaining better results. The optimized crystal structural parameters comprising the lattice constant, optimum volume, ground state energy, bulk modulus, and the pressure derivative of bulk modulus are computed by fitting the primitive unit cell energy versus primitive unit cell volume using the Birch-Murnaghan equation of state. The elastic properties which consist of cubic elastic constants, Poisson's ratio, elastic moduli, anisotropy factor, and the Pugh ratio are computed using the very precise IRelast package incorporated inside WIEN2K. The electronic properties are analyzed from the computation of electronic bands structure and density of states (DOS), and it is concluded that an indirect band gap of 4.6 eV exists for CaLiCl₃ and a direct band gap of 3.3 eV for CaKCl₃ which confirms that CaLiCl₃ is an insulator while CaKCl₃ is a wide band gap semiconductor. The analysis of DOS shows that the greater contribution to the conduction band (CB) occurs because of the "Ca" element whereas in the valence band the major contribution is from the "Cl" element. The spectral curves of various parameters of optical properties from 0 eV up to 42 eV incident photon energies are observed and it is found that the CaQCl₃ (Q = Li and K) chloroperovskites are optically active having a high absorption coefficient, optical conductivity, optical reflectivity, and energy loss function from 25 eV to 35 eV incident photon energies. The applications of these materials can be deemed to alter or control electromagnetic radiation in the ultraviolet (UV) spectral regions. In summary, the results for selected CaQCl₃ (Q = Li and K) chloroperovskites depict that these are important compounds and can be used as scintillators, and energy storage devices, and in many modern electronic gadgets.