Properties of armchair and zigzag CdS nanoribbons: A density functional study

Abstract

Using density functional theory‐based calculation, we have investigated the structural and electrical properties such as atomic structure, energetics, band gap, and work function of various armchair and zigzag CdS nanoribbons. Our study establishes that the armchair nanoribbons are more favorable compared to zigzag nanoribbons. It also reveals that both the armchair and zigzag nanoribbons become more stable upon hydrogen passivation at the edges. With regard to band gap, it is found that all the armchair nanoribbons are semiconducting in nature and their band gap decreases smoothly with increasing ribbon width. On the other hand, the lower width zigzag nanoribbons turn out to be semiconducting and they undergo a metallic transition as width increases. The effect of hydrogen passivation on band gap is also investigated. We further study work functions of all nanoribbons, which is relevant to field emission applications.