Superhard BC₂N:an Orthogonal Crystal Obtained by Transversely Compressing（3,0）-CNTs and（3,0）-BNNTs

【摘要】 By means of density functional theory calculations,an orthogonal boron-carbon-nitrogen compound called（3,0）-BC₂N is predicted,which can be obtained by transversely compressing（3,0） carbon nanotubes（CNTs） and boron nitride nanotubes（BNNTs）.Its structural stability,elastic properties,mechanical properties and electronic structure are systematically investigated.The results show that（3,0）-BC₂N is a superhard material with a direct bandgap.However,its similar structures,（3,0）-C and（3,0）-BN are indirect semiconductors.Strikingly,（3,0）-C is harder than diamond.We also simulate the x-ray diffraction of（3,0）-BC₂ N to support future experimental investigations.In addition,our study shows that the transition from（3,0） CNTS and BNNTs to（3,0）-BC₂ N is irreversible.更多还原

【Abstract】 By means of density functional theory calculations,an orthogonal boron-carbon-nitrogen compound called（3,0）-BC₂N is predicted,which can be obtained by transversely compressing（3,0） carbon nanotubes（CNTs） and boron nitride nanotubes（BNNTs）.Its structural stability,elastic properties,mechanical properties and electronic structure are systematically investigated.The results show that（3,0）-BC₂N is a superhard material with a direct bandgap.However,its similar structures,（3,0）-C and（3,0）-BN are indirect semiconductors.Strikingly,（3,0）-C is harder than diamond.We also simulate the x-ray diffraction of（3,0）-BC₂ N to support future experimental investigations.In addition,our study shows that the transition from（3,0） CNTS and BNNTs to（3,0）-BC₂ N is irreversible.更多还原