Quasiparticle energies and electron density reorganization in B- and N-doped carbon quantum dots: A GW study

Abstract

Understanding the electronic properties of quantum dots (QDs) is essential for controlling their spectroscopic and transport behavior. Here, we investigate how boron and nitrogen doping affect electron-density reorganization in pyrene-derived QD models, including both substitutional doping and surface functionalization. The analysis combines information-theoretic descriptors, namely Shannon entropy, Fisher information, and Kullback–Leibler information gain, with quasiparticle energy levels obtained from GW calculations. Boron doping produces quasi-degenerate ionization energies together with positive first and second electron affinities, whereas nitrogen doping leads to a pronounced reduction of ionization energies and very small or even negative electron affinities. These results demonstrate that distinct dopants induce characteristic patterns in both electronic density redistribution and quasiparticle energies. The combined use of information-theoretic descriptors with GW calculations provides a rigorous framework for quantifying dopant-dependent modifications of the electronic structure in QDs.