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中国物理学会期刊

C在不同位置掺杂(n,n)型BN纳米管的密度泛函研究

CSTR: 32037.14.aps.63.046101

Investigation of C atom doped armchair (n, n) single walled BN nanotubes with density functional theory

CSTR: 32037.14.aps.63.046101
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  • 用密度泛函B3LYP/3-21G(d)方法,并利用周期边界条件,研究了C原子在不同位置掺杂的(n,n)型BN纳米管的结构与性质. 揭示了几何结构特征、能量、稳定性和能带结构的变化规律. 研究了C 原子在B位或N 位置分别掺杂的BN 纳米管的模型(掺杂浓度x=1/(4n),n=3–9),部分B位掺杂管发生了变形,而所有N位掺杂管则几乎不变形,而且N 位比B位的掺杂能更低(管更稳定),B位掺杂管的能隙为1.054–2.411 eV,N掺杂管的能隙为0.252–1.207 eV,所有掺杂管都是半导体,所有掺杂管都具有直接带隙.

     

    Structures and properties of single walled (n,n) BN nanotubes doped with the C atom at different positions are studied by the DFT B3LYP/3-21G(d) theoretical method combined with the one-dimensional (1D) periodic boundary conditions. Their structure parameters, energies, stabilities, band structures and the energy gaps are explored. For the BN nanotubes doped with the C atom at different positions, the C atom concentrations x=1/4n (n=3–9) are examined. It is found that the N site tubes are almost undistorted and more stable. The band gaps are within 1.054–2.411 eV for the C atom doped at the B sites, and those are narrower and within 0.252–1.207 eV for the N sites. All of the doped tubes are shown to be semiconducting and have direct gaps.

     

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