Abstract

Introduction. Layered thiophosphates FePS₃ is the van-der-Waals crystal with interesting physical and chemical properties. In particular, its layered structure gives a clear pathway to obtain the 2D material by exfoliation method. Exhibiting high structural anisotropy, the mentioned material can be intercalated by alkali metal ions without any significant distortion of lattice parameters, making it promising candidate for the creation of low-cost cathodes for high-energy-density batteries. An electronic band-structure model for FePS₃ crystal is needed for both academic and technological reason.
Purpose. The main aim of our paper is to carry out a complete DFT-based search to investigate of the electronic and optical properties for the antiferromagnetic compound FePS₃.
Methods. Quantum chemical calculations in this work were performed in the framework of density functional theory (DFT) within local approximation for exchange-correlation interaction (LDA) and dispersion correction (DFT-D) methodology. Optical properties obtained from calculated ε₁ and ε₂ energy dependencies.
Results. In the results of our work, the electronic and optical properties of FePS₃ crystal were investigated. In addition, the energy band spectra and partial density of state for the antiferromagnetic phase of FePS₃ crystal were calculated. Also, the real and imaginary part of dielectric insensitivity, refractive index and absorption index from first principle calculations were obtained.
Conclusion. For the first time we carried out the investigations of the optical characteristics for the FePS₃ layered antiferromagnetic on the basis of the electronic band spectrum calculation. The detail analysis of the optical spectra and the evaluations of the refractive index and dielectric constants shows the essential anisotropy in the different energy ranges. Our results for electronic and optical properties are compared with the experimental and other theoretical results

Keywords: Electronic band structure, partial density of state, optical characteristics

Suggested citation