Maciel I O, Campos-Delgado J, Cruz-Silva E, Pimenta M A, Sumpter B G, Meunier V, López-Urías F, Muñoz-Sandoval E, Terrones H, Terrones M, Jorio A
Departamento de Fisica, Universidade Federal de Minas Gerais, Belo Horizonte, MG, 31270-901 Brazil.
Nano Lett. 2009 Jun;9(6):2267-72. doi: 10.1021/nl9004207.
Substitutional phosphorus doping in single-wall carbon nanotubes (SWNTs) is investigated by density functional theory and resonance Raman spectroscopy. Electronic structure calculations predict charge localization on the phosphorus atom, generating nondispersive valence and conduction bands close to the Fermi level. Besides confirming sustitutional doping, accurate analysis of electron and phonon renormalization effects in the double-resonance Raman process elucidates the different nature of the phosphorus donor doping (localized) when compared to nitrogen substitutional doping (nonlocalized) in SWNTs.
通过密度泛函理论和共振拉曼光谱研究了单壁碳纳米管（SWNTs）中的替代磷掺杂。电子结构计算预测电荷定域在磷原子上，在费米能级附近产生非色散的价带和导带。除了证实替代掺杂外，对双共振拉曼过程中电子和声子重整化效应的精确分析阐明了与单壁碳纳米管中氮替代掺杂（非定域）相比，磷施主掺杂（定域）的不同性质。
