Abstract
Starting from formerly investigated graphitic like C3N4, selective substitution of nitrogen with boron led to model structures for the experimentally observed BC3N3 stoichiometry. Similar investigations were extended to the 2nd- and 3rd-period elements Al and Ga. Geometry optimisation and studies of the electronic properties were carried out using the pseudo-potential (VASP) method in the ...
Abstract
Starting from formerly investigated graphitic like C3N4, selective substitution of nitrogen with boron led to model structures for the experimentally observed BC3N3 stoichiometry. Similar investigations were extended to the 2nd- and 3rd-period elements Al and Ga. Geometry optimisation and studies of the electronic properties were carried out using the pseudo-potential (VASP) method in the framework of the local density functional theory for the two and three dimensional structures (2D and 3D). They respectively lead to propose a precursor (2D), a β-structure and new ultra hard materials (3D), with hardness (B0 358 GPa) for BC3N3 and (B0 325 GPa) for AlC3N3 for the high-pressure phases.
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