First-principles study on the structure and electronic properties of stanane under electric fields

Abstract

First-principles calculations are performed to study the dual effect of spin orbital coupling and electric fields on the structure and electronic properties of stanane (hydrogen saturated stanene). For the relaxed configurations, it is found that spin orbital coupling effect has little impact on the geometry of stanane. However, the total energies of the stanane under electric fields are decreased. We also found that the transferred charge is mainly accumulated around the hydrogen atoms, indicating tin atoms are the charge donor in stanane. Linear response calculations prove the phase stability of stanane. Our results also indicate that the fundamental energy gap in stanane can be tuned by electric fields.