CAJ | 학술논문

采用基于密度泛函理论的第一性原理，研究了掺磷（P）单壁碳纳米管（SWCNT）的电子结构性质。结果表明，引入掺杂原子可显著改变SWCNT费米能级附近的能带结构，掺杂SWCNT的电子态密度（DOS）向低能端移动，其最高分子占据轨道（HOMO）与最低分子非占据轨道（LUMO）间的能隙减小，掺杂的磷原子比碳原子多出的电子更容易从价带向导带跃迁。
채용기우밀도범함이론적제일성원리，연구료참린（P）단벽탄납미관（SWCNT）적전자결구성질。결과표명，인입참잡원자가현저개변SWCNT비미능급부근적능대결구，참잡SWCNT적전자태밀도（DOS）향저능단이동，기최고분자점거궤도（HOMO）여최저분자비점거궤도（LUMO）간적능극감소，참잡적린원자비탄원자다출적전자경용역종개대향도대약천。
The influence of P doped single-walled carbon nanotubes’(SWCNT)electronic structure is investigated through the calculations of DMol3 software package based on density functional theory(DFT). The results indicate that the doped atoms have evident effect on the structure of energy band at fermi level;the peak position of P doped SWCNTs’electron density of states(DOS)shifts to low energy position;P atoms cause the decrement of LUMO-HOMO gap;the extra electron from P atom is more easily transmitted from valence band to conduction band than the electron from C atom.