密度泛函理论
从头算
带隙
结构精修
混合功能
化学
局部密度近似
拉曼光谱
声子
材料科学
分子物理学
计算化学
结晶学
凝聚态物理
晶体结构
物理
光学
光电子学
有机化学
作者
Quazi Shafayat Hossain,Shahran Ahmed,Sadiq Shahriyar Nishat,Md. Zarif Hossain,M. N. I. Khan,Tarique Hasan,Muhammad Shahriar Bashar,Mahmuda Hakim,Ishtiaque M. Syed,Khandker Saadat Hossain,Imtiaz Ahmed
出处
期刊:RSC Advances
[The Royal Society of Chemistry]
日期:2023-01-01
卷期号:13 (21): 14291-14305
被引量:1
摘要
Here we present a comprehensive density functional theory (DFT) based ab initio study of copper bismuth oxide CuBi2O4 (CBO) in combination with experimental observations. The CBO samples were prepared following both solid-state reaction (SCBO) and hydrothermal (HCBO) methods. The P4/ncc phase purity of the as-synthesized samples was corroborated by Rietveld refinement of the powdered X-ray diffraction measurements along with Generalized Gradient Approximation of Perdew-Burke-Ernzerhof (GGA-PBE) and the Hubbard interaction U corrected GGA-PBE+U relaxed crystallographic parameters. Scanning and field emission scanning electron micrographs confirmed the particle size of the SCBO and HCBO samples to be ∼250 and ∼60 nm respectively. The GGA-PBE and GGA-PBE+U derived Raman peaks are in better agreement with that of the experimentally observed ones when compared to local density approximation based results. The DFT derived phonon density of states conforms with the absorption bands in Fourier transform infrared spectra. Both structural and dynamic stability criteria of the CBO are confirmed by elastic tensor and density functional perturbation theory-based phonon band structure simulations respectively. The CBO band gap underestimation of GGA-PBE as compared to UV-vis diffuse reflectance derived 1.8 eV was eliminated by tuning the U and the Hartree-Fock exact-exchange mixing parameter αHF in GGA-PBE+U and Heyd-Scuseria-Ernzerhof (HSE06) hybrid functionals respectively. The HSE06 with αHF = 14% yields the optimum linear optical properties of CBO in terms of the dielectric function, absorption, and their derivatives as compared to that of GGA-PBE and GGA-PBE+U functionals. Our as-synthesized HCBO shows ∼70% photocatalytic efficiency in degrading methylene blue dye under 3 h optical illumination. This DFT-guided experimental approach to CBO may help to gain a better understanding of its functional properties.
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