Semiempirical studies of the electronic structure of aluminophosphide and Haeckelite boronitride nanotubes

摘要

The paper presents the results of semiempirical quantum-chemical calculations of the electron energy characteristics of Haeckelite boronitride nanotubes (n, n)-BN468 (n = 3, ..., 14), (n, n)-BN48 (n = 3, ..., 11), and (n, n)-BN57 (n = 4, 5, 6). The nanotubes were found to be dielectrics with forbidden band widths from 5.5 to 8 eV. The forbidden band energy of the nanotubes increased as their diameter grew. The influence of substitution defects on the physical properties of Haeckelite boronitride nanotubes was studied for the example of the carbon atom.