Effect of Exchange-Correlation Functional on the Structural, Mechanical, and Optoelectronic Properties of Orthorhombic RbSrBr3 Perovskite  

作　　者：Fatema Najrin Rabeya Bakar Sarna Md. Alamin Sarker Budrun Neher Md. Mahbubur Rahman Bhuiyan Farid Ahmed Fatema Najrin;Rabeya Bakar Sarna;Md. Alamin Sarker;Budrun Neher;Md. Mahbubur Rahman Bhuiyan;Farid Ahmed(Department of Physics, Jahangirnagar University, Dhaka, Bangladesh;Department of Electrical and Electronics Engineering, Green University of Bangladesh, Purbachal American City, Kanchan, Rupganj, Narayanganj-1461, Dhaka, Bangladesh)

机构地区：[1]Department of Physics, Jahangirnagar University, Dhaka, Bangladesh [2]Department of Electrical and Electronics Engineering, Green University of Bangladesh, Purbachal American City, Kanchan, Rupganj, Narayanganj-1461, Dhaka, Bangladesh

出　　处：《Materials Sciences and Applications》2024年第6期137-154,共18页材料科学与应用期刊（英文）

摘　　要：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.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.

关 键 词：Density Functional Theory Mechanical Properties PHOTODETECTOR DUCTILITY Anisotropic Factor 

分 类 号：O17[理学—数学]