ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Investigating structural, optoelectronic, and mechanical properties of europium-based halide perovskite CsEuBr₃ for photovoltaic applications: a DFT approach

Muhammad Riaz, Syed Mansoor Ali, N. Bano, Syed Danish Ali, and Jawad Ullah

Institute of Physics, The Islamia University of Bahawalpur, Bahawalpur, Pakistan

E-mail: muhammadriaz0344@gmail.com

Received: 14 August 2024  Accepted: 15 November 2024

Abstract:

Halide perovskites, known for their fantastic properties and flexible chemistry, have substantial impact for advancing photovoltaic technology. In this study, the potential of europium (Eu)-based halide perovskite, i.e.; CsEuBr₃, was investigated using DFT within the framework of WIEN2K code. Investigation covered its fundamental properties, including structural, optoelectronic, elastic, mechanical, as well as formation energy and phonon dispersion phenomena. The dynamic stability was confirmed from the negative value of formation energy (− 2.147 eV) and stable phonon dispersion. Electronically, band gap of 1.2 eV was observed, makes it highly suitability for photovoltaic applications. From optical perspective, material exhibit high optical absorption, conductivity, and lower loss function. The elastic constants (C₁₁, C₁₂, and C₄₄) nicely pursue the Born stability criteria suggested the mechanical stability of CsEuBr₃. Other derived mechanical parameters, such as anisotropy, Poisson's ratio (ʋ), and Pugh’s ratio (B/G), confirmed that CsEuBr₃ is more anisotropic and ductile. Thermal behavior evaluated through the Debye temperature (θ_D) further supported its stability. These findings confidently suggested the potential of the considered halide perovskite, CsEuBr_3, as a promising candidate for photovoltaic applications.

Keywords: Halide perovskite; DFT; Stability; High absorption; Photovoltaic

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-024-03817-4

Chemical Papers 79 (2) 809–816 (2025)