Bound excitons and many-body effects in x-ray absorption spectra of azobenzene-functionalized self-assembled monolayers

Abstract

We study x-ray absorption spectra of azobenzene-functionalized self-assembled monolayers (SAMs), investigating excitations from the nitrogen K edge. Azobenzene with H-termination and functionalized with CF3 groups is considered. The Bethe-Salpeter equation is employed to compute the spectra, including excitonic effects, and to determine the character of the near-edge resonances. Our results indicate that core-edge excitations are intense and strongly bound: Their binding energies range from about 6 to 4 eV, going from isolated molecules to densely-packed SAMs. Electron-hole correlation rules these excitations, while the exchange interaction plays a negligible role.

References in corpus (1)

• Electronics and Optics of Graphene Nanoflakes: Edge Functionalization and Structural Distortions

Cited by in corpus (14)

• Addressing electron-hole correlation in core excitations of solids: An all-electron many-body approach from first principles
• Atomic signatures of local environment from core-level spectroscopy in $\beta$-Ga${}_2$O${}_3$
• Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies
• Exciton-Dominated Core-Level Absorption Spectra of Hybrid Organic-Inorganic Lead Halide Perovskites
• Interplay between Intra- and Intermolecular Charge Transfer in the Optical Excitations of J-Aggregates
• Optical properties of azobenzene-functionalized self-assembled monolayers: Intermolecular coupling and many-body interactions
• First-principles many-body study of the electronic and optical properties of CsK2Sb, a semiconducting material for ultra-bright electron sources
• Electronic structure and optical properties of Na${}_2$KSb and NaK${}_2$Sb from first-principles many-body theory
• Understanding effects of packing and chemical terminations on the optical excitations of azobenzene-functionalized self-assembled monolayers
• LayerOptics: Microscopic modeling of optical coefficients in layered materials
• All-electron many-body approach to resonant inelastic x-ray scattering
• Electronic Structure and Core Spectroscopy of Scandium Fluoride Polymorphs
• Microscopic Insight into the Electronic Structure of BCF-Doped Oligothiophenes from \textit{Ab initio} Many-Body Theory
• First-principles approach to ultrafast pump-probe spectroscopy in solids