First-Principle Study on Correlate Structural, Electronic and Optical Properties of Ce-Doped BaTiO3

兴奋剂 带隙 材料科学 电子结构 密度泛函理论 价(化学) 电子能带结构 态密度 晶体结构 电介质 直接和间接带隙 电荷密度 Atom(片上系统) 粘结长度 晶格常数 凝聚态物理 计算化学 化学 结晶学 光电子学 光学 衍射 嵌入式系统 物理 量子力学 有机化学 计算机科学
作者
Haojie Yue,Kailing Fang,Tiantian Chen,Qinfang Jing,Kun Guo,Zhiyong Liu,Bing Xie,Pu Mao,Jinshan Lu,Francis E. H. Tay,Ivan Tan,Kui Yao
出处
期刊:Crystals [Multidisciplinary Digital Publishing Institute]
卷期号:13 (2): 255-255 被引量:10
标识
DOI:10.3390/cryst13020255
摘要

The structural, electronic, and optical properties of pure and Ce-doped BaTiO3 were investigated based on first-principle calculation. Here, we concentrate on understanding the effect of the substitution of Ce for Ba and Ti sites in the equilibrium lattice parameters, DOS, electronic band structure, and optical performance of the materials. The crystal structures with a 12.5% doping ratio at different sites were constructed by superseding an atom of Ba (or Ti) site with a Ce atom and investigating the optimized crystal structure parameters. The substitution of Ce leads to a reduction in the band gap by inducing the movement of the conduction band minimum (CBM) and valence band maximum (VBM). The reduction in the band gap has been shown to be beneficial in increasing electrical conductivity. The density of states of the materials was calculated to gain insight into the valence band, conduction band, and contribution of each orbital to the total density of states in the electronic structure. The charge density, Mulliken charges, and bond overlap populations of pristine and Ce-doped BaTiO3 were calculated to understand the nature of chemical bonds before and after doping. In addition, the optical properties of the materials were calculated, and the substitution of Ce for Ba site increased the static dielectric constant. In contrast, it decreased when Ce was doped into the Ti site. The substitution of Ce for different sites reduced the reflectivity of the material, while the transparency of the materials before and after doping was almost the same. The materials were transparent to incident light when the photon energy was below 10 eV, whereas opacity was in the ultraviolet range of 10–13 eV and beyond 20 eV. The theoretical calculation of different properties provides a new idea for the theoretical study of the BaTiO3-based system.
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