Examining computationally the structural, elastic, optical, and electronic properties of CaQCl<sub>3</sub> (Q = Li and K) chloroperovskites using DFT framework-Reference-Cited by-同舟云学术

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

Published:2022 Issue:50 Volume:12 Page:32338-32349
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Husain Mudasser¹,Rahman Nasir¹^ORCID,Albalawi Hind²,Ezzine Safa³⁴,Amami Mongi³,Zaman Tahir⁵,Rehman Altaf Ur⁶,Sohail Mohammad¹,Khan Rajwali¹,Khan Abid Ali⁷,Tahir ⁸,Khan Aurangzeb⁹¹⁰

Affiliation:

1. Department of Physics, University of Lakki Marwat, 28420, Lakki Marwat, KPK, Pakistan

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.

Funder

Princess Nourah Bint Abdulrahman University

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/RA/D2RA05602J

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1. Electronic and optical properties of TiO2 by first-principle calculation (DFT-GW and BSE)

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3. Electronic and optical properties of Mg3XN (X = P, As, Sb, Bi) antiperovskites: The GW/BSE approach