Band Structure of Layered Semiconductor α-In₂Se₃

抄録

The electronic band structure of layered semiconductor α-In₂Se₃ is calculated by using the KKR method. For the muffin-tin potential constructed from the ionized atoms In^+1.30 and Se^−0.86 the band gap is obtained to be about 1.45 eV which is consistent with the observed value. All of the bands corresponding to Se-4s, Se-4p, In-5s and In-5p states are separated completely one another and are comparatively flat reflecting the general characteristics of layered materials with complex structure. The calculated effective masses in conduction and valence bands are considerably large, whose values are m_c=1.1m₀ and m_v=1.9m₀, respectively. Further it is demonstrated that the calculation of structure constants is very serious for materials with complex crystal structure such as α-In₂Se₃.