Chemical Physics Letters, Vol.616, 196-198, 2014
Non-monotonic pressure dependence of band gap in SnTe
The electronic properties of SnTe under pressure are studied using first-principles calculations. The results show that the band gap energy changes non-monotonically with pressure, gradually reducing to zero, then rising. It may be because with pressure the inertia of s state near the bottom of the conduction band is weakened, and the repulsion to p state is enhanced, which pushes the Le level down. The work demonstrates an approach for manipulating the electrical properties of SnTe, which is important for future applications based on SnTe. (C) 2014 Elsevier B.V. All rights reserved.