Structural and Electronic Properties of c-BC2N Supper Hard Material: an Ab-Initio Study
In this paper, first-principles calculations are performed to study the influence of atomic design on the structural and electronic properties of pseudo-cubic BC2N. The calculated results indicate that atomic structures and bond configurations have significant effects on the electronic properties. From band structure and total density of state, it is found that there exist five semiconductor configurations and two semi-metal configurations in pesudo-cubic BC2N. Within LDA approximation, the predicted band gaps vary from 0.7 eV to 2.6 eV for the five semiconductor configurations. A recently proposed band gap calculation method, termed Δ-sol method, is applied to correct the obtained energy band gaps, and the corrected range is from 2.9 eV to 4.4 eV. These results indicate that the band gap tuning in super hard materials can be implemented via atomic design.
Y. P. Zheng et al., "Structural and Electronic Properties of c-BC2N Supper Hard Material: an Ab-Initio Study", Materials Science Forum, Vol. 694, pp. 676-681, 2011