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This paper has been published in Bulletin of the Chemical Society of Japan, which can be viewed at the following URL: http://doi.org/10.1246/bcsj.20150110 Cs2SnI6, a variant of perovskite CsSnI3, is expected for a photovoltaic material. Based on a simple ionic model, it is expected that Cs2SnI6 is composed of Cs+, I-, and Sn4+ ions and that the band gap is primarily made of occupied I- 5p6 valence band maximum (VBM) and unoccupied Sn4+ 5s conduction band minimum (CBM) similar to SnO2. In this work, we performed density functional theory (DFT) calculations and revealed that the real oxidation state of the Sn ion in Cs2SnI6 is +2 similar to CsSnI3. The +2 oxidation state of Sn originates from 2 ligand holes in the [SnI6]2- octahedron unit, where the ligand [I6] cluster has the apparent [I66-L+2]4- oxidation state, because the band gap is formed mainly by occupied I 5p VBM and unoccupied I 5p CBM. The +2 oxidation state of Sn and the band gap are originated from the intracluster hybridization and stabilized by the strong covalent interaction between Sn and I.
The interface formation between copper phthalocyanine (CuPc) and two representative metal substrates, i.e., Au and Co, was investigated by the combination of ultraviolet photoelectron spectroscopy and inverse photoelectron spectroscopy. The occupied
Wavepacket propagation calculations are reported for the interaction of a Rydberg hydrogen atom ($n=2-8)$ with Cu(111) and Cu(100) surfaces (represented by a Chulkov potential), in comparison with a Jellium surface. Both copper surfaces have a projec
With their broad range of magnetic, electronic and structural properties, transition metal perovskite oxides ABO3 have long served as a platform for testing condensed matter theories. In particular, their insulating character - found in most compound
Using a materials genome approach on the basis of the density functional theory, we have formulated a new class of inorganic electrolytes for fast diffusion of Li+ ions, through fine-tuning of lattice chemistry of anti-perovskite structures. Systemat
Black phosphorous (BP) is a layered semiconductor with high carrier mobility, anisotropic optical response and wide bandgap tunability. In view of its application in optoelectronic devices, understanding transient photo-induced effects is crucial. He