Excitonic Properties of Monolayer Black Phosphorus: Critical Role of Electronic Exchange

This is the repository containing data and scripts needed to run the calculations. Follow a four-step workflow to compute and analyze UV-Vis spectra, exciton binding energies, natural transition orbitals, and the overlaps of the electrons and holes in excited states of monolayer black phosphorus. The calculations are based on TD-DFT framework with several hybrid functionals.

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