首页|Novel trigonal BC11 as model structure of heavily-doped diamond: Crystal chemistry rationale and first principles characterizations
Novel trigonal BC11 as model structure of heavily-doped diamond: Crystal chemistry rationale and first principles characterizations
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NSTL
Elsevier
? 2022 Elsevier B.V.Novel trigonal BC11 is reported from extended carbon network diamond-like C12 hosting boron based on crystal chemistry rationale and geometry optimization onto ground state structure within the density function theory DFT. From charge density projections, while C12 is identified as a covalent tetrahedral carbon network, BC11 shows a stacking of C–C covalent substructure blocks separated by B–C ones with resulting metallic like global behavior. From the elastic constants, h-BC11 is identified as mechanically stable with large bulk B and shear G moduli: B(BC11) = 405 GPa; G(BC11) = 414 GPa versus diamond-like C12 characterized by higher magnitudes: B(C12) = 455 GPa and G(C12) = 552 GPa. Both were found dynamically stable from the phonons band structures which exhibit positive frequencies and highest ones at ω ~ 40 THz, close to diamond. Thermal properties reporting temperature change of the entropy and the heat capacity show close similarity with diamond. While large band gap insulating behavior characterizes C12, with EGap ~ 4.5 eV, the electronic band structure of BC11 is metallic with boron p-weighted bands crossing the Fermi level as also detailed with the electronic density of states DOS. The results let suggest that BC11 is a good model structure of heavily doped diamond.
NSTL
Elsevier
