Width dependent structural and electrical properties of zigzag ZnTe nanoribbons

Highlights: • The edges of zigzag ZnTe nanoribbons can be stabilized by H, O and F atom passivation. • Smaller width zigzag ZnTe nanoribbons are semiconductors and they undergo metallic transition as width increases. • The transition width may be increased by H, O and F atom passivation at the edges. • The work functions of zigzag ZnTe nanoribbons may be altered by 1.44 eV by changing ribbon width and edge passivation. -- Abstract: We carry out density functional theory based investigation to understand the structural and electrical properties such as atomic structure, edge energy, band gap, and work function of zigzag ZnTe nanoribbons. It is found that the zigzag nanoribbons may be stabilized by passivating the edge atoms with Hydrogen, Oxygen or Fluorine atoms. Our study reflects that zigzag ZnTe nanoribbons with smaller width behave like semiconductor. However, they exhibit a transition from semiconducting phase to a metallic phase as width increases. A wide variation of band gap is obtained with respect to the choice of edge passivating elements. Work functions of all the nanoribbons are also estimated in order to assess the utility of these nanoribbons in various field emission devices.