These notebooks and file are for the workshop at University of Crete organized by me in April 2023. The focus of workshop is to teach about phonon calculations in 2D materials and use the phonon frequencies for calculation of Huang–Rhys (HR) factor and photoluminescence spectra.

The 1st notebook describes phonon calculation in monolayer MoS2 using phonopy (https://phonopy.github.io/phonopy/) and enforcing the necessary symmetry constraints with hihpive (https://hiphive.materialsmodeling.org/).

The 2nd notebook describes the calcutlation of phonons in h-BN with defect center (C$_B$N$_V$ -> Carbon substitutional doping at Boron site and Nirogen vacancy) and calculation of Huang–Rhys (HR) factor and photoluminescence spectra for the defect center using Pyphotonics (https://github.com/sheriftawfikabbas/pyphotonics). Compare the calculated results with https://doi.org/10.1039/C7NR04270A

The vasp code is used for all the DFT calculations.