Understanding ultrafast charge transfer processes in SnS and SnS₂: using the core hole clock method to measure attosecond orbital-dependent electron delocalisation in semiconducting layered materials

Abstract

SnS and SnS2 are earth abundant layered semiconductors that owing to their optoelectronic properties have been proposed as materials for different photovoltaic, photosensing and photocatalytic applications. The intrinsic efficiency of...

Unravelling the ultrafast charge dynamics in PbS quantum dots through resonant Auger mapping of the sulfur K-edge

“…5. The Raman feature in the PbS maps presented here is wide compared to the Raman feature in previously reported studies on sulfide compounds, 43–45 In order to get a meaningful fit, the Raman contribution was assigned two Voigt peaks with controlled widths (Fig. 5, left).…”

Controlled Halogen-Bond-Involving Assembly of Double-σ-Hole-Donating Diaryliodonium Cations and Ditopic Arene Sulfonates

“…Single-point DFT calculations with periodic boundary conditions using the mixed Gaussian/plane-wave (GPW) basis set with 350 and 50 Ry relative plane-wave cutoffs for the auxiliary grid and the PBE-D3 , method for all studied crystals (1 × 1 × 1 cells) were performed in the CP2K-8.1 program. − Notably, the PBE-D3 level of theory was applied for most CP2K calculations of crystals with 3D periodic boundary conditions. − For most cases, the DZVP-MOLOPT-SR-GTH basis was applied. However, to achieve 1.0 × 10 –6 hartree convergence for the self-consistent-field cycle in the Γ-point approximation, for [ 3 ] 2 (1,5-NDS) and [ 1 ] 2 (2,6-NDS)_b structures with large cell volumes (2337.13(8) and 3129.95(5) Å 3 , respectively), the SVP-MOLOPT-SR-GTH basis was applied for all C atoms, which are not bonded covalently to I or S atoms.…”

Halogen Bond-Involving Self-Assembly of Iodonium Carboxylates: Adding a Dimension to Supramolecular Architecture

“…Single-point DFT calculations under periodic boundary conditions were conducted using the mixed Gaussian/plane-wave (GPW) [49] basis set with 350 plane-wave; 50 Ry relative plane-wave cutoffs for the auxiliary grid; and the PBE [45]-D3 [46,47] level of theory for all studied crystals (1 × 1 × 1 cells) using the CP2K-8.1 program [71][72][73][74][75][76][77]. The PBE-D3 level of theory was previously applied for most of the CP2K calculations performed under 3D periodic boundary conditions [78][79][80][81][82][83][84][85][86][87]. In the structures of 2a and 2b, the DZVP-MOLOPT-SR-GTH basis set was applied for all atoms.…”