First principles calculations of electronic structures for orthorhombic and monoclinic Cu4SnS4

Abstract Electronic structures of orthorhombic and monoclinic Cu4SnS4, which exhibit a first‐order phase transition at 232 K, are demonstrated based on the generalized gradient approximation (GGA) of the density functional theory (DFT). The calculated band gap was 0.39 eV for orthorhombic phase, while that was not obtained for monoclinic one. These calculated results confirm monoclinic phase has smaller activation energy (Ea) than orthorhombic phase. (© 2013 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)