| 周予宁,李明.Nb,Fe单原子掺杂单层MoSe2电子结构及光学性质的理论研究[J].唐山学院学报,2023,36(3):55-62 |
| Nb,Fe单原子掺杂单层MoSe2电子结构及光学性质的理论研究 |
| Theoretical Study on the Electronic Structure and Optical Properties of the Single-layer MoSe2 with Nb,Fe Single-Atom Doped |
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| DOI：10.16160/j.cnki.tsxyxb.2023.03.010 |
| 中文关键词: 第一性原理 单层MoSe2 原子掺杂 能带结构 态密度 光学性质 |
| 英文关键词: first principles single-layer MoSe2 atom doped band structure density of states optical properties |
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| 中文摘要: |
| 文章基于密度泛函理论,研究了本征及Nb,Fe单原子掺杂单层MoSe2的电子结构及光学性质。计算发现,本征单层MoSe2和Nb-MoSe2为直接带隙半导体,Fe-MoSe2为间接带隙结构;Fe-MoSe2较本征单层MoSe2导电性大大提高,实现了由半导体向半金属的过渡。由态密度分析得出了本征及Nb,Fe单原子掺杂单层MoSe2能量状态主要由Mo 4d,Se 4p轨道电子所贡献的结论,并对各原子掺杂体系轨道电子的能量贡献和掺杂类型做了探讨。此外,还详细分析了费米能级附近的自旋态密度、杂质带、磁性之间的联系。光学性质方面,比较了本征单层MoSe2与各掺杂体系的复介电常数和光吸收系数,在红外光区Fe-MoSe2的吸收系数高于本征单层MoSe2。本征单层MoSe2的光吸收系数为9.69×104 cm-1,是区域最大吸收峰。上述研究表明,通过对单层MoSe2的Nb,Fe掺杂可使电子输运特性得到了增强,为高活性自旋电子和光电子器件设计和研究开辟了新的前景。 |
| 英文摘要: |
| Based on density functional theory (DFT),CASTEP package is applied to study the electronic structure and optical properties of the single-layer MoSe2,Nb-MoSe2 and Fe-MoSe2. It is found through calculation that MoSe2 and Nb-MoSe2 are semiconductor materials with direct band gap, Fe-MoSe2 with indirect one. The conductivity of Fe-MoSe2 is much higher than that of MoSe2, and the transition from semiconductor to semi-metal is realized. A conclusion is reached through density of states that the energy state of intrinsic monolayer MoSe2 is mainly from Mo 4d and Se 4p orbital electrons. The orbital electronic energy contribution and hybridization type are also discussed. In addition, the relationship among the spin states density near the Fermi level, the impurity band and magnetism is analyzed in detail. As for the optical properties, dielectric constant and optical absorption coefficient of intrinsic monolayer MoSe2 and the dopant systems are compared. In the infrared region, the absorption coefficient of Fe-MoSe2 is higher than MoSe2, with the maximum absorption coefficient 9.69×104 cm-1. The electron transport properties are enhanced by doping Nb,Fe with MoSe2, which opens up new prospect for the design and research of highly active spintronic and optoelectronic devices. |
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