Investigation of structural, electronic, mechanical, & optical characteristics of Ra based-cubic hydrides RbRaX3 (X= F and cl) perovskite materials for solar cell applications: First principle study

Muhammad Khuram Shahzad; Muhammad Umair Farooq; Rashid Ali Laghari; Muhammad Aslam Khan; Muhammad Bilal Tahir; Waqar Azeem; Muhammad Mahmood Ali; Vineet Tirth

doi:10.1016/j.heliyon.2023.e18407

Investigation of structural, electronic, mechanical, & optical characteristics of Ra based-cubic hydrides RbRaX₃ (X= F and cl) perovskite materials for solar cell applications: First principle study

Heliyon. 2023 Jul 17;9(7):e18407. doi: 10.1016/j.heliyon.2023.e18407. eCollection 2023 Jul.

Authors

Muhammad Khuram Shahzad^{1

2}, Muhammad Umair Farooq³, Rashid Ali Laghari⁴, Muhammad Aslam Khan^{1

2}, Muhammad Bilal Tahir^{1

2}, Waqar Azeem⁵, Muhammad Mahmood Ali^{6

7}, Vineet Tirth^{8

9}

Affiliations

¹ Institute of Physics, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, 64200, Pakistan.
² Center of Theoretical and Computational Research, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, Pakistan.
³ Institute of Physics, The Islamia University of Bahawalpur, Bahawalpur 63100, Pakistan.
⁴ Interdisciplinary Research Center for Intelligent Manufacturing and Robotics, King Fahd University of Petroleum and Minerals, Dhahran, 31261, Saudi Arabia.
⁵ Faculty of Resilience, Rabdan Academy, Abu Dhabi, United Arab Emirates.
⁶ Department of Mechatronic Engineering, Atlantic Technological University Sligo, Ash Lane, F91 YW50 Sligo, Ireland.
⁷ Centre for Mathematical Modeling and Intelligent Systems for Health and Environment (MISHE), Atlantic Technological University Sligo, Ash Lane, F91 YW50 Sligo, Ireland.
⁸ Mechanical Engineering Department, College of Engineering, King Khalid University, Abha 61421, Asir, Kingdom of Saudi Arabia.
⁹ Research Center for Advanced Materials Science (RCAMS), King Khalid University, Guraiger, Abha 61413, Asir, Kingdom of Saudi Arabia.

Abstract

Perovskite materials are considered the gateway of various physical applications to meet the production and consumption of energy and medical fields. Density Functional Theory (DFT) becomes the most important field in the modern era to investigate perovskite materials for various physical properties. DFT nowadays is used to explore the perovskite materials for a lot of applications like photocatalytic, optoelectronic, and photovoltaics. We discussed radium based cubic hydrides RbRaX₃ (while X = F & Cl) perovskite material's electrical, optical, elastic, & physical characteristics with the help of DFT-based CASTEP code with PBE exchange-correlation efficient of GGA. The RbRaF₃ & RbRaCl₃ have three-dimensional nature by means of space group 221 (Pm3 m). According to electronic characteristics, the direct bandgap of RbRaF₃ RbRaCl₃ are 3.18eV and 2.209eV, respectively. Both compounds are brittle in nature via Poisson's ratio & Pugh's criteria. Thus, our novel RbRaX₃ (X = F and Cl) compounds have excellent applications for solar cell and medical areas.

Keywords: Elastic characteristics; Electronics characteristics; Optical characteristics; Rubidium cubic perovskite; Structural characteristics.