First principles study of Si-doped BC_2N nanotubes

摘要

Spin polarized density functional theory is used to investigate the incorporation of substitutional Siatoms in the zigzag (5,0) and in the armchair (3,3) BC_2N nanotubes (NTs). Our results show that theSi impurities in BC_2N NTs have lower formation energy when compared to Si in carbon and boron