Revealing the Structural, Elastic, Electronic, and Optical Properties of K2ScCuCl6 and K2YCuCl6: An In-Depth Exploration Using Density Functional Theory

Saima Ahmad Shah; Mudasser Husain; Nasir Rahman; Nourreddine Sfina; Muawya Elhadi; Vineet Tirth; Afraa Alotaibi; Aurangzeb Khan

doi:10.1021/acsomega.4c01923

Revealing the Structural, Elastic, Electronic, and Optical Properties of K₂ScCuCl₆ and K₂YCuCl₆: An In-Depth Exploration Using Density Functional Theory

ACS Omega. 2024 Mar 29;9(14):16860-16867. doi: 10.1021/acsomega.4c01923. eCollection 2024 Apr 9.

Authors

Saima Ahmad Shah^{1

2}, Mudasser Husain³, Nasir Rahman⁴, Nourreddine Sfina⁵, Muawya Elhadi⁶, Vineet Tirth^{7

8}, Afraa Alotaibi⁹, Aurangzeb Khan¹

Affiliations

¹ Department of Physics, Abdul Wali Khan University, Mardan 23200, Pakistan.
² Department of Physics, Shaheed Benazir Bhutto Women University, Peshawar 00384, Pakistan.
³ State Key Laboratory for Mesoscopic Physics and Department of Physics, Peking University, Beijing 100871, P. R. China.
⁴ Department of Physics, University of Lakki Marwat, Lakki Marwat, Khyber Pakhtunkhwa 28420, Pakistan.
⁵ College of Sciences and Arts in Mahayel Asir, Department of Physics, King Khalid University, Abha 61413, Saudi Arabia.
⁶ Department of Physics, Faculty of Science and Humanities, Shaqra University, P.O. Box 1040, Ad-Dawadimi 11911, Saudi Arabia.
⁷ Mechanical Engineering Department, College of Engineering, King Khalid University, Abha, Asir 61421, Kingdom of Saudi Arabia.
⁸ Centre for Engineering and Technology Innovations, King Khalid University, Abha 61421, Kingdom of Saudi Arabia.
⁹ Department of Physics, College of Science, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi Arabia.

Abstract

The optoelectronic, structural, and elastic properties of K₂ScCuCl₆ and K₂YCuCl₆ double perovskite compounds were thoroughly investigated in this study using density functional theory. It is observed that both compounds exhibit exceptional structural and mechanical stability. The structural stability is assessed using Goldsmith's tolerance factor (t_G), with values approaching unity indicating a reliable cubic perovskite structure. Phonon stability was ensured by the absence of negative energy formations and only real frequencies in the phonon calculations. Applying the finite displacement method also provided further evidence of the compounds' thermodynamic stability. The electronic properties analysis revealed that K₂ScCuCl₆ and K₂YCuCl₆ are narrow band gap semiconductors, with band gap values of 1.8 and 2.5 eV, respectively. This was confirmed by analyzing the density of states. Furthermore, the optical properties exhibited transparency at lower photon energies and significant absorption at higher energies. These exciting findings suggest that K₂ScCuCl₆ and K₂YCuCl₆ have promising applications in high-frequency UV devices.