采用密度泛函理论计算了碲纳米线和碲纳米带的电荷分布,并且研究了碲纳米带上的氢原子(H)、氟原子(F)和水分子(H2O)吸附.研究发现,六边形纳米线的价带顶(Valence band maximum)和导带底(Conductionband minimum)分布具有三重轴对称性,而碲纳米带的VBM和CBM对应的电荷分布和自身的结构对称性相符.由于碲纳米带结构自身的非对称性,导致内部电荷发生转移,使VBM和CBM分别分布在纳米带的两端.碲纳米带上吸附H和F原子时,碲纳米带呈现p型特性;吸附H2O分子时,碲纳米带与H2O分子呈弱相互作用,不改变碲纳米带的电子性质.
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