| 引用本文： |
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廖杨芳,詹建友,宋春红,杨姗姗,吕兵.低对称层状ReS2的电子结构和各向异性光学性质研究[J].低温物理学报,2019,(3):191-197. [点击复制]
- LIAOYangfang,ZHANJianyou,SONGChunhong,YANGShanshan,LVBing.Theoretical Investigations of the Electronic Structures and Anisotropic Optical properties of low-symmetric layered ReS2[J].LOW TEMPERATURE PHYSICAL LETTERS,2019,(3):191-197. [点击复制]
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| 摘要: |
| 采用第一性原理赝势平面波方法计算了三斜晶系低对称层状半导体二硫化铼（ReS2）的晶体结构、电子结构及光学性质。结果表明：扭曲的1T结构为ReS2的稳定结构， Re原子与其周围的S原子形成六配位的近似八面体结构，Re-S键长最大偏差为8.3%，Re-S键布局数最大偏差为40.5%，表明ReS2结构的低对称性；ReS2为直接带隙半导体，费米面附近的价带和导带主要由Re的5d及S的3p轨道电子构成，其中Re的5d轨道电子的贡献最大；当入射偏振光沿着[100]和[010]方向时，介电函数的实部（或虚部）非常接近，而当入射偏振光沿[001]方向时，介电函数的实部（及虚部）表现出明显的各向异性，主要是由于ReS2的结构低对称性和弱层间耦合造成的。 |
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| DOI：10.13380/j.ltpl.2019.03.007 |
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| 基金项目: |
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| Theoretical Investigations of the Electronic Structures and Anisotropic Optical properties of low-symmetric layered ReS2 |
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LIAOYangfang, ZHANJianyou, SONGChunhong, YANGShanshan, LVBing
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| (College of Physics and Electronic Sciences，Guizhou Normal University，Guiyang 550001) |
| Abstract: |
| The crystal structures, electronic structures and optical properties of low-symmetric layered ReS2 were investigated using a first principles plane-wave pseudopotential method based on the density functional theory. The results show that the stable structure of ReS2 is the distorted 1T structure. The Re atom with six S atoms around it forms an octahedral structure. The maximum deviations of Re-S bond length and bond population are 8.3% and 40.5%, respectively. The calculated electronic band structure shows that ReS2 is a direct band gap semiconductor. The calculated densities of states (DOS) show that the conduction and valence band edges of ReS2 are composed largely of the Re-5d and S-3p orbits. Optical anisotropy (dielectric function) is observed depending on whether the direction of polarization parallel the ab-plane or perpendicular to the ab-plane. |
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