First-principles investigation on the optical property of Al,Mg,and Ni-doped tin disulfide
The band structures and optical properties of aluminum(Al),magnesium(Mg),and nickel(Ni)-doped tin di-sulfide(SnS2)are investigated through first-principles calculations based on density functional theory(DFT).The analysis of the band structure reveals a noteworthy reduction of the band gap of the doped SnS2.The main group elements Al and Mg primarily influence the valence band,while the transition element Ni exert a significant impact on the conduction band.The research of the optical properties showed that the introduction of dopant atoms leads to a significant decrease in the complex dielectric constant and complex refractive index of SnS2.The peaks of absorption coefficient and reflec-tion coefficient also show a redshift.The absorption coefficient of Al-doped SnS2 and Mg-doped SnS2 both decrease,while the absorption coefficient of Ni-doped SnS2 increases.The results in this work would provide a theoretical guide for opti-mizing the optical properties of SnS2 by doping method.
tin disulfidedopingtwo-dimensional materialsoptical propertiesfirst-principle calculation
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