Electronic Structure of Transition-Metal Phthalocyanine (MPc) Molecules and Mixed-Dimensional MPc-MoS2 HeterojunctionsQunfei Zhou, Zhen-Fei Liu, Tobin Marks & Pierre Darancet
Density functional calculations with different functionals, B3LYP, HSE, PBE, range-separated hybrid functionals for transition-metal phthalocyanine (MPc) molecules and mixed-dimensional MPc-MoS2 heterojunctions. Calculations of dielectric screening effects of the 2D MoS2 and other substrates on the energy levels of the organic molecules. Calculations and figure plotting in Python scripts are included in jupyter notebooks.
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