HSE06-D3 best matches experimental and GW data for C3N4 structures and is applied to study triplet excitons, nanostructuring effects, and sulfur doping.
3.1.4 Photoexcited bulk phase As mentioned in the introduction carbon nitrides are promising photocatalytic materials that undergo photoexcitation upon vis-light irradiation45-48
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Discovering structural, electronic and excitonic properties of bulk, nanostructured and doped C3N4 in diamond- and graphitic-like phases
HSE06-D3 best matches experimental and GW data for C3N4 structures and is applied to study triplet excitons, nanostructuring effects, and sulfur doping.