Two novel non-isoelectronic with diamond(non-IED)B–C–O phases(tI16-B_(8)C_(6)O_(2)and mP16-B_(8)C_(5)O_(3))have been unmasked.The research of the phonon scattering spectra and the independent elastic constants under...Two novel non-isoelectronic with diamond(non-IED)B–C–O phases(tI16-B_(8)C_(6)O_(2)and mP16-B_(8)C_(5)O_(3))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-B_(8)C_(6)O_(2)and tI12-B_(6)C_(4)O_(2)possess electrical conductivity.mP16-B_(8)C_(5)O_(3)is a small bandgap semiconductor with a 0.530 eV gap.For aP13-B_(6)C_(2)O_(5),mC20-B_(2)CO_(2)and tI18-B_(4)CO_(4)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-B_(8)C_(6)O_(2)and tI12-B_(6)C_(4)O_(2)maintain electrical conductivity,mC20-B_(2)CO_(2)and tI18-B_(4)CO_(4)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-B_(8)C_(6)O_(2).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-B_(6)C_(4)O_(2),aP13-B_(6)C_(2)O_(5),mC20-B_(2)CO_(2)and tI18-B4CO4 all increases,and hardness of mP16-B_(8)C_(5)O_(3)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.展开更多
基金浙江省台州市重点支撑学科(台卫发〔2016〕136)%浙江省台州市黄岩区科技计划项目(2016044-16) Subject of Emphasis of Zhejiang Taizhou([2016]136)%Science and Technology Bureau Project of Huangyan District, Taizhou City, Zhejiang Province(2016044-16)
基金supported by the National Natural Science Foundation of China(Grant No.12064013)the Natural Science Foundation of Jiangxi Province,China(Grant No.20202BAB214010)+2 种基金the Open Funds of the State Key Laboratory of Metastable Materials Science and Technology(Grant No.201906)Ganzhou Science and Technology Project(Grant No.202060)the Program of Qingjiang Excellent Young Talents,Jiangxi University of Science and Technology。
文摘Two novel non-isoelectronic with diamond(non-IED)B–C–O phases(tI16-B_(8)C_(6)O_(2)and mP16-B_(8)C_(5)O_(3))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-B_(8)C_(6)O_(2)and tI12-B_(6)C_(4)O_(2)possess electrical conductivity.mP16-B_(8)C_(5)O_(3)is a small bandgap semiconductor with a 0.530 eV gap.For aP13-B_(6)C_(2)O_(5),mC20-B_(2)CO_(2)and tI18-B_(4)CO_(4)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-B_(8)C_(6)O_(2)and tI12-B_(6)C_(4)O_(2)maintain electrical conductivity,mC20-B_(2)CO_(2)and tI18-B_(4)CO_(4)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-B_(8)C_(6)O_(2).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-B_(6)C_(4)O_(2),aP13-B_(6)C_(2)O_(5),mC20-B_(2)CO_(2)and tI18-B4CO4 all increases,and hardness of mP16-B_(8)C_(5)O_(3)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.
基金supported by the National Key R&D Program of China(2018YFA0703400)the National Natural Science Foundation of China(52073245,52002118,52202071,52202049)+1 种基金Macao Youth Scholars Program(AM2021015)the Postdoctoral Science Preferential Funding of Hebei Province(B2022003021,B2021005001)。
