title: Modeling angle-resolved photoemission of graphene and black phosphorus nano structures.
abstract: Angle-resolved photoemission spectroscopy (ARPES) data on electronic structure are difficult to interpret, because various factors such as atomic structure and experimental setup influence the quantum mechanical effects during the measurement. Therefore, we simulated ARPES of nano-sized molecules to corroborate the interpretation of experimental results. Applying the independent atomic-center approximation, we used density functional theory calculations and custom-made simulation code to compute photoelectron intensity in given experimental setups for every atomic orbital in poly-aromatic hydrocarbons of various size, and in a molecule of black phosphorus. The simulation results were validated by comparing them to experimental ARPES for highly-oriented pyrolytic graphite. This database provides the calculation method and every file used during the work flow.
authors.affiliation: Beamline Division Group of PAL-XFEL Project Headquarters, Pohang university of science and technology, 77 Cheongam-Ro, Nam-Gu, Pohang, Gyeongbuk 790-784, Korea.
authors.forename: Sang Han
authors.initials: SH
authors.lastname: Park
authors.affiliation: Beamline Division Group of PAL-XFEL Project Headquarters, Pohang university of science and technology, 77 Cheongam-Ro, Nam-Gu, Pohang, Gyeongbuk 790-784, Korea.
authors.forename: Soonnam
authors.initials: S
authors.lastname: Kwon
mesh_terms: D003198:Computer Simulation; D004581:Electronics; D006108:Graphite / Q000737:chemistry*; D018625:Microscopy, Atomic Force; D008956:Models, Chemical; D008962:Models, Theoretical; D056004:Molecular Dynamics Simulation; D010758:Phosphorus; D056951:Photoelectron Spectroscopy; D011084:Polycyclic Aromatic Hydrocarbons; D011789:Quantum Theory; D015203:Reproducibility of Results; D013057:Spectrum Analysis
chemical_list: D011084:Polycyclic Aromatic Hydrocarbons; D010758:Phosphorus; D006108:Graphite