引用本文格式: Liu Xing-Wang,Luo Jiao-Lian. First-principles calculation of transition metal (Ni)-doped ZnV2O4 [J]. J. At. Mol. Phys., 2023, 40(1): 016007 (in Chinese) [刘兴旺,罗姣莲. 过渡金属(Ni)掺杂ZnV2O4的第一性原理计算 [J]. 原子与分子物理学报, 2023, 40(1): 016007] |
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过渡金属(Ni)掺杂ZnV2O4的第一性原理计算 |
First-principles calculation of transition metal (Ni)-doped ZnV2O4 |
摘要点击 573 全文点击 111 投稿时间:2021-10-01 修订日期:2021-10-22 |
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DOI编号
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中文关键词
ZnV2O4 掺杂 第一性原理 过渡金属 电子结构 光学性质 |
英文关键词
ZnV2O4 Doping First principles Transition metal Electronic structure Optical properties |
基金项目
贵州省普通高等学校绿色节能材料特色重点实验室建设项目、贵州省科技厅项目、贵州民族大学校引才科研项目 |
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中文摘要
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采用基于密度泛函理论下的MS软件模拟了过渡金属Ni掺杂前后ZnV2O4的能带结构、态密度以及光学性质。结果表明:ZnV2O4具有间接的光学跃迁且能带间隙为0.355eV,Ni掺杂后能带间隙增加为0.785eV,且带隙类型不变,引入的Ni-3d轨道电子对ZnV2O4的价带和导带组成提供了较大贡献。光学性质结果表明ZnV2O4为一种低介电材料,在可见光区的吸收系数和折射率较低,主要表现为紫外吸收。掺杂Ni后,在可见光区的吸收特性和光电导率均增大,有效改善了ZnV2O4在可见光区的光电性能。 |
英文摘要
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The band structures, density of states and optical properties of ZnV2O4 before and after transition metal Ni doping have been simulated by Materials Studio software based on density functional theory (DFT). The results show that ZnV2O4 has an indirect optical transition and the band gap is 0.355eV. After Ni doping, the band gap increases to 0.785eV and the type of band gap remains unchanged. The introduced Ni-3d orbital electrons make a great contribution to the valence band and conduction band compositions of ZnV2O4. The results of optical properties show that ZnV2O4 is a kind of low dielectric material with low absorption coefficient and refractive index in the visible region, which is mainly characterized by ultraviolet absorption. After Ni doping, the absorption and conductivity of ZnV2O4 are increased in the visible region, which effectively improves the photoelectric properties of ZnV2O4. |