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The recently discovered two-dimensional (2D) van der Waals magnet NiPS$_3$provides a new route to examine many-body quasiparticles under 2D confinement.Excitons are of particular interest due to their strong coupling to themagnetic ground state in this material. Here, by using a first-principles basedapproach, we find bright excitons between 1.4 eV to 1.7 eV, similar to thesharp coherent and band edge excitons experimentally observed. Our analysisshows that each exciton in NiPS$_3$ is composed of a combination of $d$-$d$ andcharge-transfer character, where the relative ratio of each pairingconfiguration changes with exciton energy. Finally, the wave function of theelectrons and holes is revealed to be spatially separated, with electrons andholes residing on different magnetic sublattices. This suggests a microscopicorigin of the observed strong magneto-exciton coupling.

An ab initio study of electron-hole pairs in a correlated van der Waals antiferromagnet: NiPS$_3$