Author(s)

Fatema Najrin^1,2, Rabeya Bakar Sarna¹, Md. Alamin Sarker¹, Budrun Neher¹, Md. Mahbubur Rahman Bhuiyan^1*, Farid Ahmed¹

¹Department of Physics, Jahangirnagar University, Dhaka, Bangladesh.
²Department of Electrical and Electronics Engineering, Green University of Bangladesh, Purbachal American City, Kanchan, Rupganj, Narayanganj-1461, Dhaka, Bangladesh.

In the present study, the effect of the exchange-correlation functional on the structural, mechanical, and optoelectronic properties of orthorhombic RbSrBr₃ perovskite has been investigated using various functionals in Density Functional Theory (DFT) with the CASTEP code. The optimized lattice parameters are quite similar for all the functionals. The electronic properties have shown that RbSrBr₃ perovskite is a wide direct band gap compound with a band gap energy ranging from 4.296 eV to 4.494 eV for all the functionals. The mechanical parameters like elastic constants, Young’s modulus, Shear modulus, Poisson’s ratio, Pugh’s ratio, and an anisotropic factor reveal that the RbSrBr₃ perovskite has ductile behavior and an anisotropic nature which signifies the mechanical stability of the compound. The Debye temperature might withstand lattice vibration heat. High absorption coefficient (>10⁴ cm⁻¹), high optical conductivity, and very low reflectivity have been found in the RbSrBr₃ perovskite for all functions. The computed findings on the RbSrBr₃ perovskite suggested that the presented studied material is potentially applicable for photodetector and optoelectronic devices.

Density Functional Theory, Mechanical Properties, Photodetector, Ductility, Anisotropic Factor

Najrin, F. , Sarna, R. , Sarker, M. , Neher, B. , Bhuiyan, M. and Ahmed, F. (2024) Effect of Exchange-Correlation Functional on the Structural, Mechanical, and Optoelectronic Properties of Orthorhombic RbSrBr₃ Perovskite. Materials Sciences and Applications, 15, 137-154. doi: 10.4236/msa.2024.156010.