10.18126/XKRU-GAN1
Zhou, Qunfei
Qunfei
Zhou
Liu, Zhen-Fei
Zhen-Fei
Liu
Marks, Tobin
Tobin
Marks
Darancet, Pierre
Pierre
Darancet
Electronic Structure of Transition-Metal Phthalocyanine (MPc) Molecules and Mixed-Dimensional MPc-MoS2 Heterojunctions
Materials Data Facility
2021
Dataset
molecular structures
DFT
Electronic Structure
mixed-dimensional heterojunctions
transition-metal phthalocyanine
Qunfei Zhou
Pierre Darancet
2021-11-05
10.1021/acs.jpca.0c10766
10.1021/acsnano.8b09166
arXiv:2107.08516
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.