Halogen Doped Electronic Properties of 2D ZnO: A First Principles Study

Abstract: In recent times, two dimensional (2D) ZnO has attracted a great attention in the field of nano-research due to its extraordinary electronic, thermal and optical properties. In this paper, we have explored the effects of halogen impurity doping such as F, Cl, and Br atoms on the electronic properties of 2D ZnO using first principles calculation. The pristine 2D ZnO exhibits a semiconducting behavior with a direct bandgap of 1.67 eV on the {\Gamma} point. However, when impurities such as F, Cl, or Br atoms are introduced, the 2D ZnO shows semi-metallic behavior with almost zero bandgap. It is perceived that, owing to the introduction of F impurity, the zero bandgap is exhibited at the K point of the electronic band structure. However, in the case of Cl and Br impurities, the nearly zero bandgap is observed elsewhere rather than on the K point. Moreover, due to the introduction of impurity atoms, the Fermi level also shifted towards the conduction band (CB) suggesting an increase of the carrier concentration in the density of states (DOS) results. These findings might be very much beneficial when doping effect, especially halogen impurity doping is considered to modulate the electronic properties of 2D ZnO in the near future.