بررسی خواص الکترونی و ساختاری نانولولههای تک جداره بورنیتریدی خالص وناخالصشده با آلومینیوم

چکیده مقاله

Boron nitride (BN) is a binary compound with equal numbers of boron and nitrogen that is iso electronic with their all-carbon analogs [1]. BNNTs are semiconductors with a constant band gap of 3.5–5.5 eV [2-4].The BNNTs with low dimension and high surface-to-volume ratio have high reactivity exterior surface,which facilitates sidewall decoration [5]. In the present paper, we study the effect of diameters of zigzag BNNT (5, 0) (7, 0) (9, 0) (10, 0) on structural and electronic properties of boron nitride nanotubes by density functional study (DFT) method. The results of calculations of density of states(DOS) and band structure (band) shows that by increasing the diameter of the nanotube energy band gap between the valence and conduction level rises, also the results show that the electronic properties of the pristine BNNTs can be improved by doping of Al atom in the zigzag configuration of tubes.