Effect of N Doping on the Electronic and Optical Properties of Narrow Tellurene Nanoribbons: First-Principles Study

The electronic and optical properties of N-doped narrow tellurene nanoribbons (TeNRs) were studied using first-principles calculations. The results show that the formation energies of N-doped TeNRs are lower than those of pristine TeNRs, which indicate that N-doped TeNRs are more stable. Due to the small radius and large electronegativity of N atoms, the edge structures of N-doped TeNRs reorganized. In the ribbon width range in our study, for the presence or absence of spin-orbit coupling, N-doped TeNRs are semiconductors, and their direct bandgaps decrease with increasing ribbon width. The imaginary and real parts of the dielectric functions of N-doped TeNRs were different, indicating that N-doped TeNRs exhibit optical anisotropy. The peak value of the real part reaches 71.55; thus, it can be used in high-k dielectric-based devices. These findings on one-dimensional elemental tellurium nanostructures effectively extend the realm of group VI elements.

Automated summary

The electronic and optical properties of N-doped narrow tellurene nanoribbons were investigated using first-principles calculations. The N-doped nanoribbons were found to be more stable than the pristine ones, and exhibited smaller direct bandgaps and higher peak values of the dielectric function. These findings expand the applications of group VI elements.