Theory, simulation and experiment of optical properties of cobalt ferrite(CoFe2O4) nanoparticles

作     者：Elham Gharibshahi Brandon D.Young Amar S.Bhalla Ruyan Guo Elham Gharibshahi;Brandon D.Young;Amar S.Bhalla;Ruyan Guo

作者机构：Department of Electrical and Computer EngineeringUniversity of Texas at San Antonio.One UTSA CircleSan AntonioTX 78249USA 

出 版 物：《Journal of Materials Science & Technology》 (材料科学技术（英文版）)

年 卷 期：2020年第54卷第22期

页      面：180-187页

核心收录：

学科分类：07[理学] 070205[理学-凝聚态物理] 08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0702[理学-物理学] 

基　　金：supported by the Office of Naval Research (ONR)  United States of America (USA)  under the grant number N00014-16-1-3096 

主　　题：Cobalt ferrite(CoFe2O4)nanoparticles Optical properties Band gap energy DFT simulation of nanoparticles COMSOL simulation of nanoparticles 

摘      要：Optical properties of cobalt ferrite(CoFe2O4) nanoparticles are modeled and simulated employing finite element analysis(FEA) and density functional theory(DFT) for different particle sizes. The simulated absorption maxima of electronic excitations is red-shifted from 330 nm to 410 nm using finite element analysis and from 331.27 nm to 409.07 nm using quantum mechanical method, with increasing particle sizes from 40 nm to 50 nm. The measured absorption maxima matched the simulated results reasonably well and red-shifted to longer wavelengths from 315.59 nm to 426.73 nm with the increase in particle sizes from 30 nm to 50 nm. The DFT simulated, FEA simulated and experimentally derived optical band gap energies, Eg, were also acquired and compared. The simulated Egvalues decreased from 3.228 to 2.478 e V and from 3.266 to 2.456 e V, while the experimental Egvalue decreased from 3.473 to 2.697 e V, with increasing the particle sizes. The research demonstrated that the optical absorption of CoFe2O4 nanoparticles can be described with high accuracy using the quantum mechanical interpretation based on DFT. FEA based simulations have shown limitations for smaller( 40 nm) nanoparticles likely due to the increased surface scattering that prevented a stable solution for simulations beyond the quasistatic limit. The DFT computational tool developed by this study can enable both the low cost computation and highly reliable prediction of optical absorption properties and optical band edges, and thus contribute to understanding and design of CoFe2O4 nanoparticle properties prior to fabrication and functionalization of them, for a wide range of applications especially for sensing and photonic wave modulations.