4d 过渡金属掺杂单层 WS₂ 的电子结构和光学性质研究.

张宁宁; 鱼海涛; 刘艳艳; 薛 丹

With the unique physical and chemical properties, WS2 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 WS2 . The results show that the transition metal atoms doped WS2 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 WS2 exhibits metallicness, Ru doped WS2 exhibits semi-metallicness, and Tc, Rh and Pd doped WS2 induce magnetism. The dielectric constant and optical refractive index of Nb, Ru, Rh and Pd doped WS2 systems increase. The WS2 systems before and after doped have good transparency characteristics, and the absorption spectrum is red shifted. The absorption of Nb, Ru and Rh doped WS2 is enhanced in the infrared region, and the absorption of Nb, Rh and Pd is enhanced in the visible region. Especially, the Pd doped WS2 has the best absorption effect in the visible region, which has a certain potential for application in the photodetector.

BAND gaps; CHEMICAL properties; DENSITY functional theory; OPTICAL constants; ELECTRONIC structure

Journal of Synthetic Crystals, 2025, Vol 54, Issue 1, p77

1000-985X

Academic Journal

10.16553/j.cnki.issn1000-985x.2024.0238