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One-dimensional (1D)/2D heterostructures have attracted great attention in electronic and optoelectronic fields because of their unique geometrical structures and rich physics. Here, we systematically explore electronic structure and optical performance of single-wall carbon nanotube (CNT)/phosphorene (BP) hybrids by large-scale density functional theory (DFT) computation. The results show that the...
We have investigated the electronic and optical properties of a water adsorbed carbon nanotube (CNT) with boron/nitrogen co‐doping by means of density‐functional theories (DFTs). These properties play an important role in biological application of the co‐doped nanotube. The positions of the inside adsorbed water molecules are all much alike due to confinement effects. The calculated results indicate...
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