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高压下Co4B6O13电子结构及光学性质的第一性原理研究

发表时间:2018-07-13  浏览量:775  下载量:136
全部作者: 侯嘉慧,程南璞
作者单位: 西南大学材料与能源学部
摘 要: 硼酸盐在非线性光学中有着广泛应用,并且过渡金属离子由于具有未充满的价层d轨道,也表现出独特的性质。为了解高压下过渡金属硼酸盐Co4B6O13的光学特征,基于密度泛函理论第一性原理,采用广义梯度近似方法+HSE03对能带结构及态密度进行修正,研究高压下Co4B6O13的晶体结构、电子结构及光学性质。结果表明,不同压强下的Co4B6O13均为立方晶系,随压强增大其晶格常数呈递减趋势;0 GPa下Co4B6O13的带隙值为1.288 eV,属于间接带隙半导体,随压强增大其带隙递增,但压强变化并没有改变间接带隙的属性;Co4B6O13吸收光的能量范围较宽,可作为优良的紫外光电器件材料,其光学性质曲线随压强增大呈蓝移趋势。
关 键 词: 凝聚态物理学;第一性原理;Co4B6O13;电子结构;光学性质
Title: First-principles study of electronic structure and optical property of Co4B6O13 under high pressures
Author: HOU Jiahui, CHENG Nanpu
Organization: Faculty of Materials and Energy, Southwest University
Abstract: Borates are widely applied in the field of nonlinear optics, and transition metal ions also exhibit unique physical properties due to their unfilled d orbitals of valence band. To clear the optical properties of transition metal borate Co4B6O13 under high pressures, its pressure-dependent crystal structure, electronic structure and optical property are studied based on the first-principles of density functional theory, and the generalized gradient approximation and the Heyd-Scuseria-Ernzerhof 03 (HSE03) are used to correct the energy band structure and density of states. The calculated results reveal that Co4B6O13 crystals remain the cubic system under different pressures, and the lattice constant of Co4B6O13 decreases with the increasing pressure. The band gap of Co4B6O13, which belongs to an indirect band gap semiconductor, is 1.288 eV under 0 GPa pressure, and the property of indirect band gap has no changes with the applied pressure. With the pressure increasing, the band gap increases and the optical characteristic curves of Co4B6O13 emerge with blue shift. Co4B6O13 has a wide absorption range and can be used as ultra violet photoelectric materials.
Key words: condensed matter physics; first-principles; Co4B6O13; electronic structure; optical property
发表期数: 2018年7月第13期
引用格式: 侯嘉慧,程南璞. 高压下Co4B6O13电子结构及光学性质的第一性原理研究[J]. 中国科技论文在线精品论文,2018,11(13):1351-1358.
 
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