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By systematic theoretical calculations, we have revealed an excitonicinsulator (EI) in a van der Waals layered compound $\rm{Ta_{2}Pd_{3}Te_5}$.First-principles calculations show that the monolayer is a nearly zero-gapsemiconductor. Due to the like symmetry of the band-edge states, the 2Dpolarization $\alpha_{2D}$ would be finite as the band gap goes to zero,allowing for the EI state in the compound. Using the first-principles many-bodyperturbation theory, the $GW$-BSE calculation shows that the exciton bindingenergy $E_b$ is larger than the single-particle band gap $E_g$, indicating theexcitonic instability. Additionally, no structure instability is found in thephonon spectrum of this material.

Excitonic Instability in Ta2Pd3Te5