Quantum‐Engineered Magnesium Phthalocyanine for Multifunctional Optoelectronics: Charge Transfer Dynamics, Topological Features, and Device‐Level Integration
Year: 2026
Type: article
Abstract: ABSTRACT Magnesium phthalocyanine (MgPc) is investigated as an organic semiconductor through a combined theoretical and experimental approach. Density functional theory (DFT) and time‐dependent DFT calculations reveal a moderate HOMO‐LUMO gap (2.16 eV), pronounced π→π* and intramolecular charge‐transfer transitions, and a low exciton binding energy (0.345 eV), indicating favorable charge separation. Topological and wavefunction analyses (QTAIM, ELF, LOL, RDG‐NCI, and Hirshfeld surfaces) elucidate the coexistence of ionic Mg–N coordination and stabilizing non‐covalent interactions that support charge transport and exciton delocalization. Experimentally, MgPc thin films prepared by spin coating and thermal evaporation were integrated into Ag/MgPc/n‐GaAs/Au‐Ge heterojunction diodes. Optical measurements show broad visible absorption and high near‐infrared transmittance, with an experimental optical bandgap of 2.94 eV, while current–voltage characteristics confirm rectifying diode behavior. These results demonstrate that MgPc combines tunable electronic structure with functional device performance, highlighting its potential for optoelectronic and photovoltaic applications.
Source: ChemistrySelect
DOI: 10.1002/slct.74759
Language: English
Subfield: Electrical and Electronic Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $3,880
OpenAlex ID: W7220915775