In recent years, two-dimensional atomic-level thickness crystal materials have attracted widespread interest such as graphene, hexagonal boron nitride (h-BN), silicene, germanium, black phosphorus (BP), transition metal sulfides and so on.

The optical properties of graphene quantum dots (GQDs) were investigated theoretically. We focused on the photoinduced charge transfer and electron-hole coherence of single-layer graphene in the electronic transitions in the visible regions. Surface functionalization with donor or acceptor groups produced a red shift in the absorption spectrum, and electrons and holes were highly delocalized. The recombination of excited, well-separated electron-hole (e–h) pairs can result in enhanced fluorescence. This fluorescence enhancement by surface functionalization occurs because of the decreased symmetry of the graphene resulting from the roughened structure of the surface-functionalized GQDs.

The external electric field dependent photoinduced intermolecular charge transfer in D⋯A type BHJ solar cell materials was theoretically investigated.

The electronic structure and optical absorption spectra of polymer APFO₃, [70]PCBM/APFO₃ and [60]PCBM/APFO₃, were studied with density functional theory (DFT), and the vertical excitation energies were calculated within the framework of the time-dependent DFT (TD-DFT). Visualized charge difference density analysis can be used to label the charge density redistribution for individual fullerene and fullerene/polymer complexes. The results of current work indicate that there is a difference between [60]PCBM and [70]PCBM, and a new charge transfer process is observed. Meanwhile, for the fullerene/polymer complex, all calculations of the twenty excited states were analyzed to reveal all possible charge transfer processes in depth. We also estimated the electronic coupling matrix, reorganization and Gibbs free energy to further calculate the rates of the charge transfer and the recombination. Our results give a clear picture of the structure, absorption spectra, charge transfer (CT) process and its influencing factors, and provide a theoretical guideline for designing further photoactive layers of solar cells.

We theoretically study the optical advantages of graphene on boron nitride for advanced materials. Firstly, the optical absorption properties of graphene and the boron nitride are investigated theoretically, respectively. It is found that there is a strong optical absorption in the visible and SW-NIR regions for graphene; while the optical absorption of boron nitride is in the deep-ultraviolet region. For the two layer complex of graphene on the boron nitride, theoretical calculations further reveal that the optical property of graphene in the visual region is almost not influenced by boron nitride. The three dimensional charge difference densities reveal the optical properties of electron–hole distribution on the optical excitation for the single layer graphene. The ground state interaction between the graphene and the boron nitride is mainly the van der Waals interactions via edge atoms between two layers. Furthermore, charge difference density reveals that there is no charge transfer between graphene and boron nitride in the visual region on electronic transitions. So, the optical properties of graphene are not influenced by boron nitride in the visible region, which reveals that the boron nitride is one of the best substrates for graphene-based nano-photonic devices.