Istituto dei materiali per l'elettronica ed il magnetismo     
Chiarella F., Zappettini A., Licci F., Borriello I., Cantele G., Ninno D., Cassinese A., Vaglio R. Combined experimental and theoretical investigation of optical, structural, and electronic properties of CH3NH3SnX3 thin films (X=Cl,Br). In: Physical Review B, vol. 77 (4) article n. 045129. The American Physical Society, 2008.
Well-oriented thin films of methyl-ammonium trihalogenostannates CH3NH3SnX3 compounds (X=Cl,Br) are grown by the single source thermal ablation technique. Optical absorption and structural analysis of CH3NH3SnX3 thin films are combined with ab initio calculations in order to clarify their electronic properties and the role of the organic cation. The structural calculations reproduce well the measured lattice parameters, and optical measurements reveal a direct gap absorption onset for both compounds, in agreement with the calculated band structures. It turns out from projected density of states analysis that the valence and conduction bands take negligible contribution from the methylammonium. It is inferred that the band gap mainly depends on the ionicity and size of the inorganic cage SnX3.
URL: http://link.aps.org/doi/10.1103/PhysRevB.77.045129
DOI: 10.1103/PhysRevB.77.045129
Subject ab initio calculations, conduction bands, electronic density of states, energy gap, lattice constants, light absorption, organic compounds, thin films, valence bands
78.66.Li, 31.15.E-, 81.15.Ef

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