Effects of surface passivation on α-Si ₃ N ₄ nanobelts: A first-principles study

The energetic stability and electronic structures of H, OH, F, or Cl passivated α-Si ₃ N ₄ nanobelts orientating along various directions are systematically investigated via first-principles calculations. The results show that the stability of nanobelts is more sensitive to the surface passivation than growth direction. It decreases in the order of (100% OH), (50% H, 50% OH), (50% H, 50% F), (100% F), (50% H, 50% Cl), (100% Cl), (100% H), and unpassivation. H atoms prefer to bond with surface N atoms of nanobelts, while OH, F and Cl prefer to bond with Si atoms of nanobelts. In addition, the surface passivation greatly changes the electronic structures of nanobelts. The OH and F passivations result in the larger band gaps than the Cl passivation. While the coverage of OH, F or Cl increases to 100%, their band gaps decrease significantly, indicating an improvement of electrical properties, which is good agreement with the experimental findings. The 100% Cl-passivated nanobelt orientating along the [011] direction possesses the smallest band gap of 1.038 eV. The band gaps are found to be affected by a competition between quantum confinement effect and the role of the surface passivated groups or atoms at the band-gap edges.