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We study the thickness dependence of the electronic, magnetic, and opticalproperties of a NiPS$_3$ thin film, an antiferromagnetic charge-transferinsulator. Utilizing state-of-the-art advanced density functionals, we find theantiferromagnetic Zig-Zag order, the band gap, and the main peaks in thedielectric tensor are all in good agreement with the corresponding experimentalvalues. Upon thinning, the Zig-Zag antiferromagnetic order becomes virtuallydegenerate with a competing N\'eel order, consistent with the suppression oflong-range order observed by Raman spectroscopy due to strong magneticfluctuations. Additionally, due to the robustness of the electronic band gapobserved by spectroscopic ellipsometry measurements above $T_N$, we suggestthat the persistence of the band gap is driven by strong electroniccorrelations. Other systematic changes in electronic dispersion, effectivemass, and Kerr angle with thickness are also discussed. Finally, an appliedexternal electric field is found to suppress the band gap by up to 13%, untilprecipitating an insulator-metal transition at a critical field value of $0.7$eV/\r{A}.

Thickness dependence of electronic structure and optical properties of a correlated van der Waals antiferromagnet NiPS$_3$ thin film