HSE06-D3 best matches experimental and GW data for C3N4 structures and is applied to study triplet excitons, nanostructuring effects, and sulfur doping.
For bulk (3D), two-dimensional (2D), and functionalized nanoparticle (0D) systems, the Gaussian-type localized m-6-311G(d)_Heyd_2005 basis set was employed
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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.