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Nano- materials have small size, low dimensions, such as quantum size effect, exhibit unique physical and chemical properties . Theoretical studies show that in Ⅲ - Ⅴ compound represented nanotube new nano optoelectronic materials, semiconductor type , the band gap of the nanotube can be conformational changes with changes expected in high efficiency solar photovoltaic devices , photoelectric sensors areas such as access application , causing great concern. In recent years, based on density functional theory first-principles quantum mechanical simulations , in condensed matter physics , materials science and quantum chemistry has been widely used, because computationally efficient , reliable, and able to overcome the limitations of the experimental conditions and to make up for the lack of theory , research new nano optoelectronic materials become a powerful tool . In this thesis, first-principles quantum mechanical calculation software VASP, build different configurations of Ⅲ group phosphide ( GaP boron, aluminum phosphide , gallium phosphide ) single-walled nanotubes model of stability and band nanotubes structure have been studied . The results showed that : Ⅲ family phosphide single-walled nanotube structure is metastable , which zigzag nanotubes are direct bandgap semiconductors , the band gap increases with the diameter , absorb photon energy range in the visible and infrared light , these properties indicate ⅲ group phosphide nanotubes efficient solar photovoltaic device and photoelectric conversion areas have good application prospects ; constructed using VASP graphene model , calculation of boron and nitrogen atoms doped graphene band structure , doping was found that the Fermi level moves , the change in electrical properties have a major impact .
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