HSE06-D3 best matches experimental and GW data for C3N4 structures and is applied to study triplet excitons, nanostructuring effects, and sulfur doping.
We found that, with all methods considered, layers corrugation enhances structural stability
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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.