Theoretical study of novel B–C–O compounds with non-diamond isoelectronic

Two novel non-isoelectronic with diamond(non-IED)B–C–O phases(tI16-B₈C₆O₂and mP16-B₈C₅O₃)have been unmasked.The research of the phonon scattering spectra and the independent elastic constants under ambient pressure(AP)and high pressure(HP)proves the stability of these non-IED B–C–O phases.Respective to the common compounds,the research of the formation enthalpies and the relationship with pressure of all non-IED B–C–O phases suggests that HP technology performed in the diamond anvil cell(DAC)or large volume press(LVP)is an important technology for synthesis.Both tI16-B₈C₆O₂and tI12-B₆C₄O₂possess electrical conductivity.mP16-B₈C₅O₃is a small bandgap semiconductor with a 0.530 eV gap.For aP13-B₆C₂O₅,mC20-B₂CO₂and tI18-B₄CO₄are all large gap semiconductors with gaps of 5.643 eV,6.113 eV,and 7.105 eV,respectively.The study on the relationship between band gap values and pressure of these six non-IED B–C–O phases states that tI16-B₈C₆O₂and tI12-B₆C₄O₂maintain electrical conductivity,mC20-B₂CO₂and tI18-B₄CO₄have good bandgap stability and are less affected by pressure.The stress-strain simulation reveals that the max strain and stress of 0.4 GPa and 141.9 GPa respectively,can be sustained by tI16-B₈C₆O₂.Studies on their mechanical properties shows that they all possess elasticity moduli and hard character.And pressure has an obvious effect on their mechanical properties,therein toughness of tI12-B₆C₄O₂,aP13-B₆C₂O₅,mC20-B₂CO₂and tI18-B4CO4 all increases,and hardness of mP16-B₈C₅O₃continue to strengthen during the compression.With abundant hardness characteristics and tunable band gaps,extensive attention will be focused on the scientific research of non-IED B–C–O compounds.

Theoretical study of novel B-C-O compoundswith non-diamond isoelectronic

Two novel non-isoelectronic with diamond (non-IED) B-C-O phases (tI16-B₈C₆O₂ and mP16-B₈C₅O₃) have been unmasked. The research of the phonon scattering spectra and the independent elastic constants under ambient pressure (AP) and high pressure (HP) proves the stability of these non-IED B-C-O phases. Respective to the common compounds, the research of the formation enthalpies and the relationship with pressure of all non-IED B-C-O phases suggests that HP technology performed in the diamond anvil cell (DAC) or large volume press (LVP) is an important technology for synthesis. Both tI16-B₈C₆O₂ and tI12-B₆C₄O₂ possess electrical conductivity. mP16-B₈C₅O₃ is a small bandgap semiconductor with a 0.530 eV gap. For aP13-B₆C₂O₅, mC20-B₂CO₂ and tI18-B₄CO₄ are all large gap semiconductors with gaps of 5.643 eV, 6.113 eV, and 7.105 eV, respectively. The study on the relationship between band gap values and pressure of these six non-IED B-C-O phases states that tI16-B₈C₆O₂ and tI12-B₆C₄O₂ maintain electrical conductivity, mC20-B₂CO₂ and tI18-B₄CO₄ have good bandgap stability and are less affected by pressure. The stress-strain simulation reveals that the max strain and stress of 0.4 GPa and 141.9 GPa respectively, can be sustained by tI16-B₈C₆O₂. Studies on their mechanical properties shows that they all possess elasticity moduli and hard character. And pressure has an obvious effect on their mechanical properties, therein toughness of tI12-B₆C₄O₂, aP13-B₆C₂O₅, mC20-B₂CO₂ and tI18-B₄CO₄ all increases, and hardness of mP16-B₈C₅O₃ continue to strengthen during the compression. With abundant hardness characteristics and tunable band gaps, extensive attention will be focused on the scientific research of non-IED B-C-O compounds.