A first-principles study on hydrogen in ZnS: Structure, stability and diffusion

• Local structures for hydrogen in ZnS are investigated.
• Impurity level of hydrogen is modulated by bonding with S or Zn.
• Hydrogen is highly moveable in ZnS.

Based on first-principles calculations, the local structures and their energetic stability for impurity hydrogen (H) in semiconductor ZnS are investigated. H is most favorable to dwell in the bond center (BC) site in ZnS. The antibonding site of Zn (ABZn) has close energy with BC. The antibonding site of S (ABS) and interstitial (IH) site have 0.19 eV and 0.44 eV energy cost, separately. The bond strength with S and Zn determines the stability of impurity H in ZnS. Meanwhile, H is highly moveable in ZnS. At the room temperature, H can overcome the barrier to diffuse through the neighboring BC site.