Supplemental Material: Equilibrium Densities of Intrinsic Defects in Transition Metal Diselenides of Molybdenum and Tungsten

The supplementary material provides additional insight into the mole fraction of selenium gas allotropes as a function of temperature and the effects of molar volume equation of state and selenium gas allotropic mixture on selenium's saturated vapor pressure. Extended data is shown for the temperature and pressure dependent chemical potentials for selenium and molybdenum in MoSe2 at the limits of the selenium and metal-rich regimes. Additional supplementary material presents the 0 K formation energies and charge transition levels for bulk and monolayer MoSe2, as well as the temperature and selenium partial pressure dependent formation energies and thermal equilibrium defect densities for bulk and monolayer supercells of both WSe2 and MoSe2 at the limit of the selenium- rich and metal-rich regimes. The phonon density of states from gamma-point only DFT calculations are also presented, and the effect of including vibrational free energy differences on the temperature and pressure-dependent formation energies is shown.