A DFT study of Ga-doped in armchair and zigz ag models of boron phosphide nanotubes

In the last years, the significant research efforts have been done to synthesi ze and theoretical study of nanometer-scale tub ular forms of various materials [۱-۲]. Among these mat erials, semiconductors of group III and V: boron nitride (BN), aluminum nitride (AlN), gallium nitride [۳-۴]. In particular,the BPNTs have attracted much attention, due to their unique prope rties and p romising a pplications, optical, mechanical properties, electronics and optoelectronics applications and nano com posites that can be operated at extreme environ ment such as high temperature, hig h power and radiation, and in harsh environments. In this project the el ectrical prop erties and NMR parameters of the pristine an d Ga-doped structures of two representative (۸, ۰) zigzag an d (۴, ۴) arm chair model of boron phosphide nanotubes (BP NTs) have b een investi gated. In this work the HOMO and LUMO structures of undoped and doped model of BPNTs determined and the diff erence of band gap energies between the pristine and Ga-doped in the armchair mo del is larger than the zigzag model.

کلیدواژه ها:

BPN Ts ، DFT ، Ga-doped ، NM R