Lithium-based perovskites materials for photovoltaic solar cell and protective rays window applications: a first-principle calculations

Nanoscale Research Letters

Research

Muhammad Mahmood Ali¹  Syed Taqveem Mujtaba²  Sajjad Ahmad Khan³  Adnan Khalil³  Shoukat Hussain³  Muhammad Khuram Shahzad⁴  Muhammad Bilal Tahir⁴  Jalil Ur Rehman⁴  Muhammad Umair Farooq⁵  Rashid Ali Laghari⁶ 

[1] Centre for Mathematical Modeling and Intelligent Systems for Health and Environment (MISHE), Atlantic Technological University Sligo, F91 YW50, Ash Lane, Sligo, Ireland;Department of Mechatronic Engineering, Atlantic Technological University Sligo, F91 YW50, Ash Lane, Sligo, Ireland;Department of Physics, Riphah International University, Faisalabad Campus, Faisalabad, Pakistan;Institute of Physics, Khwaja Fareed University of Engineering and Information Technology, 64200, Rahim Yar Khan, Pakistan;Institute of Physics, Khwaja Fareed University of Engineering and Information Technology, 64200, Rahim Yar Khan, Pakistan;Center of Theoretical and Computational Research, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, Pakistan;Institute of Physics, The Islamia University of Bahawalpur, 63100, Bahawalpur, Pakistan;Interdisciplinary Research Center for Intelligent Manufacturing and Robotics, King Fahd University of Petroleum and Minerals, 31261, Dhahran, Saudi Arabia;

关键词: Lithium oxide perovskite;    Electronic properties;    Elastic constants;    Photovoltaics solar cell;   

DOI  :  10.1186/s11671-023-03790-z

 received in 2022-09-13, accepted in 2022-12-27,  发布年份 2022

来源: Springer

【 摘 要 】

Perovskites are the key enabler materials for the solar cell applications in the achievement of high performance and low production costs. In this article, the structural, mechanical, electronic, and optical properties of rubidium-based cubic nature perovskite LiHfO3 and LiZnO3 are investigated. These properties are investigated using density-functional theory with the aid of CASTEP software by introducing ultrasoft pseudo-potential plane-wave (USPPPW) and GG-approximation-PB-Ernzerhof exchange–correlation functionals. It is investigated that the proposed compounds exhibit stable cubic phase and meet the criteria of mechanical stability by the estimated elastic properties. Also, according to Pugh's criterion, it is noted that LiHfO3 is ductile and LiZnO3 is brittle. Furthermore, the electronic band structure investigation of LiHfO3 and LiZnO3 shows that they have indirect bandgap (BG). Moreover, the BG analysis of the proposed materials shows that these are easily accessible. Also, the results for partial density of states (DOS) and total DOS confirm the degree of a localized electron in the distinct band. In addition, the optical transitions in the compounds are examined by fitting the damping ratio for the notional dielectric functions scaling to the appropriate peaks. At absolute zero temperature, the materials are observed as semiconductors. Therefore, it is evident from the analysis that the proposed compounds are excellent candidates for solar cells and protective rays applications.

【 授权许可】

CC BY   
© The Author(s) 2023

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