4d过渡金属掺杂单层WS_(2)的电子结构和光学性质研究  

Electronic Structure and Optical Property of 4d Transition Metal Doped Monolayer WS_(2)

作　　者：张宁宁 鱼海涛[1] 刘艳艳 薛丹 ZHANG Ningning;YU Haitao;LIU Yanyan;XUE Dan(School of Science,Xi’an University of Science and Technology,Xi’an 710600,China)

机构地区：[1]西安科技大学理学院,西安710600

出　　处：《人工晶体学报》2025年第1期77-84,共8页Journal of Synthetic Crystals

摘　　要：WS_(2)凭借独特的物理和化学性质,在电子和光学领域展现出巨大的应用潜力。基于密度泛函理论的第一性原理计算方法,本文旨在研究单个4d过渡金属原子X(X=Nb、Mo、Tc、Ru、Rh、Pd)替代掺杂单层WS_(2)的电子结构和光学性质。结果表明,过渡金属原子掺杂后的WS_(2)体系均是放热且稳定的,禁带宽度减小导致电导率增强,电子结构发生显著变化。其中Nb掺杂WS_(2)表现为金属性,Ru掺杂WS_(2)表现为半金属性,Tc、Rh和Pd掺杂WS_(2)诱导了磁性。Nb、Ru、Rh和Pd掺杂WS_(2)体系的介电常数和光折射率增加,掺杂前、后WS_(2)体系均具有良好的透明特性,吸收光谱发生红移,Nb、Ru、Rh掺杂WS_(2)在红外光区的吸收增强,Nb、Rh和Pd在可见光区的吸收增强,特别是Pd掺杂WS_(2)在可见光区吸收效果最佳,在光电探测器方面具有一定应用潜能。With the unique physical and chemical properties,WS_(2)shows great potential for applications in the fields of electronics and optics.Based on the first-principles calculations of density functional theory,the aim of this paper is to investigate the electronic structure and optical properties of single 4d transition metal atoms X(X=Nb,Mo,Tc,Ru,Rh,Pd)substitutionally doped monolayer WS_(2).The results show that the transition metal atoms doped WS_(2)systems are all exothermic and stable,and the decrease of the band gap width leads to the enhancement of conductivity and significant changes in electronic structure.For these doped metal atoms,Nb doped WS_(2)exhibits metallicness,Ru doped WS_(2)exhibits semi-metallicness,and Tc,Rh and Pd doped WS_(2)induce magnetism.The dielectric constant and optical refractive index of Nb,Ru,Rh and Pd doped WS_(2)systems increase.The WS_(2)systems before and after doped have good transparency characteristics,and the absorption spectrum is red shifted.The absorption of Nb,Ru and Rh doped WS_(2)is enhanced in the infrared region,and the absorption of Nb,Rh and Pd is enhanced in the visible region.Especially,the Pd doped WS_(2)has the best absorption effect in the visible region,which has a certain potential for application in the photodetector.

关 键 词：二维材料 单层WS_(2) 第一性原理 掺杂 电子结构 光学性质 

分 类 号：O47[理学—半导体物理]