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Silicon telluride (Si2Te3) is a silicon-based 2D chalcogenide with potentialapplications in optoelectronics. It has a unique crystal structure where Siatoms form Si-Si dimers to occupy the "metal" sites. In this paper, we reportan ab initio computational study of its optical dielectric properties using theGW approximation and the Bethe-Salpeter equation (BSE). Strong opticalanisotropy is discovered. The imaginary part of the dielectric constant in thedirection parallel to the Si-Si dimers is found to be much lower than thatperpendicular to the dimers. We show this effect originates from the particularcompositions of the wavefunctions in the valence and conduction bands. BSEcalculations reduce GW quasiparticle band gap by 0.3 eV in bulk and 0.6 eV inmonolayer, indicating a large excitonic effect in Si2Te3. Furthermore,including electron-hole interaction in bulk calculations significantly reducesthe imaginary part of the dielectric constant in the out-of-plane direction,suggesting strong interlayer exciton effect in Si2Te3 multilayers.

Anisotropic Optical Properties of 2D Silicon Telluride From Ab Initio Calculations