First principles calculations of two CNT/BNNT polymerization
LIU Mingsheng
LIU Qipeng
CHENG Yifan
FANG Jianxiong
ZHANG Qian
MU Yunchao
HUANG Quan
Abstract：In this paper,we constructs two types of CNT/BNNT heterostructures and studies their high-pressure phase transition behavior and the properties of the post-phase transition structures on the basis of first-principle calculations.After high-pressure simulation,we obtained the hexagonal structure of H-C(3.0)BN and the monoclinic structure of M-C(4.0)BN.The results showed that they are both quasi-direct band-gap semiconductors with band-gap values of 3.17 eV and 1.01 eV respectively.The hardness value of H-C(3.0)BN is 47.4 GPa and that of M-C(4.0)BN is 25.7 GPa.H-C(3.0)BN has a maximum tensile strength of 53.2 GPa along the[100]direction,while M-C(4.0)BN has a maximum tensile strength of 66.8 GPa along the[001]direction,and the tensile strength of both structures is better than that of BNNT.The results show that both H-C(3.0)BN and M-C(4.0)BN are excellent optical materials.
Keywords：CNT/BNNT heterostructurefirst principle calculationsquasi-direct band gaphard-ness
Publication Date：2024-12-25
Online Publishing Date：2025-08-15(First online date of this platform, not the publication date of the document)
Pages：7( 24-30 )