Abstract:Electronic band structures and thermoelectric (TE) properties of cuprous oxide crystallizing in the Pn3m space group are investigated using the linearized augmented plane wave method. The generalized gradient approximation (GGA) and GGA+U approaches are adopted for calculations at the level of the density functional theory. After achieving the ground state of the crystal, the electronic band structures are calculated. The ab initio calculations are interfaced with the Boltzmann transport equations to unveil TE… Show more
In the context of C-based 2D nanomaterials, the stereoelectronic situation of putative M–N–E active moieties (M = Mn, Fe, Co, Ni, Cu; E = C, B) embedded in biphenylene (BPN)...
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