First-principles study of divacancy defect in arsenene nanoribbon

Abstract

Based on the density functional theory, we performed first-principles calculations to investigate the effect of divacancy defects on the electronic and optical properties of arsenene nanoribbons (AsNRs). We found that a 585 defect was formed and AsNR with a slanting oriented divacancy is more stable than with a parallel-oriented one, which is mainly because the former is closer to the edge of AsNRs. A divacancy defect decreases the direct band gap of AsNR, and the Fermi level is closer to the valence bands, indicating a p-type semiconductor character. The defect bands mainly originate from the 585 ring and nearby arsenic atoms. The dielectric function of the divacancy defect AsNR in the two polarization directions is slightly smaller than that of the intrinsic AsNR, and its static dielectric function increases. Our calculations provide significant possibilities for the application of AsNRs to optoelectronic devices.