Theoretical study on (4, 4) armchair BN nanotubes for photocatalysis applications

BN inorganic nanotubes have received considerable attraction due to their vast applications in industries, such as electronic, thermal, mechanical, optical, transport and photocatalysis properties, which play an important role in nanotechnological instruments integration [1-4] such as nanoelectronics, nanoscaling biotechnology and biosensors [5-7]. Boron-nitride nanotubes (BNNTs) are a wide band gap (5.5 eV) semiconductors that are independent of the chirality of the tube [8-10]. BNNTs with small zigzag boron nitride nanotubes are concerning to research subjects while they relive different characteristics. Ab initio and DFT calculations were performed to investigate on single-walled (4, 4) BN with an armchair chirality. Geometry optimization was done and the structure was relaxed at the level of density functional theory (DFT) by the Becke-3-Lee–Yang–Parr (B3LYP) method with 6-31G∗ basis set. The optimized parameters, thermodynamic and electronic properties such as total spin densities, Mulliken population charge, band gap and energy computations have been reported and have been carried out using the Gaussian 09 suites of programs [11].

کلیدواژه ها:

BN nanotube ، DFT ، Ab initio ، Semiconductor ، Photocatalysis