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

作　　者：Chao Liu Pan Ying 刘超;应盼(College of Rare Earths,Faculty of Materials Metallurgy and Chemistry,Jiangxi University of Science and Technology,Ganzhou 341000,China;State Key Laboratory of Metastable Materials Science and Technology,Yanshan University,Qinhuangdao 066004,China;Hebei Key Laboratory of Microstructural Material Physics,School of Science,Yanshan University,Qinhuangdao 066004,China)

机构地区：[1]College of Rare Earths,Faculty of Materials Metallurgy and Chemistry,Jiangxi University of Science and Technology,Ganzhou 341000,China [2]State Key Laboratory of Metastable Materials Science and Technology,Yanshan University,Qinhuangdao 066004,China [3]Hebei Key Laboratory of Microstructural Material Physics,School of Science,Yanshan University,Qinhuangdao 066004,China

出　　处：《Chinese Physics B》2022年第2期522-533,共12页中国物理B（英文版）

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);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。

摘　　要：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.

关 键 词：stability analysis PRESSURE formation enthalpy PROPERTY 

分 类 号：O471[理学—半导体物理]