%0 Journal Article
%T Zn3V2O8和Zn2V2O7的电子结构与光学性能的第一性原理研究<br>First-Principles study on the electronic structure and optical properties of Zn3V2O8 and Zn2V2O7
%A 张晓明
%A 罗姣莲
%J 原子与分子物理学报
%D 2018
%X 基于密度泛函理论(DFT)的第一性原理平面波超软赝势方法, 在零压下建立了α-Zn3V2O8和α-Zn2V2O7晶体模型, 分别对模型进行了电子结构和光学性质的计算. 实验结果表明：α-Zn3V2O8和α-Zn2V2O7都属于间接带隙, α-Zn3V2O8的禁带宽度为2. 715eV, α-Zn2V2O7的禁带宽度为2. 540eV; 同时, α-Zn3V2O8和α-Zn2V2O7都具有很强的紫外-近紫外光吸收能力; 反射光谱、 吸收光谱及能量损失谱的差异, 共同导致Zn3V2O8的光学性能要优异于Zn2V2O7.<br>The electronic structures and optical properties of the α-Zn3V2O8 and α-Zn2V2O7 crystals were simulated and calculated by the first-principles pseudo-potential method based on density functional theory (DFT). The α-Zn3V2O8 and α-Zn2V2O7 models were established under the zero pressure conditions. The calculated results show that the α-Zn3V2O8 and α-Zn2V2O7 crystals are indirect-gap materials. For α-Zn3V2O8, the band gap is 2. 715eV. For α-Zn2V2O7, the band gap is 2. 540eV. The α-Zn3V2O8 and α-Zn2V2O7 have strong ultraviolet and near-ultraviolet absorption ability. The differences of reflectance spectra, absorption spectra and energy loss functions lead the luminescence properties of Zn3V2O8 to be stronger than those of Zn2V2O7.
%K α-Zn3V2O8 α-Zn2V2O7 电子结构 光学性质 第一性原理&lt
%K br&gt
%K α-Zn3V2O8 α-Zn2V2O7 electronic structure optical properties first-principles
%U http://jamp.ijournals.cn/jamp/ch/reader/view_abstract.aspx?file_no=17046&flag=1