Acta Phys. -Chim. Sin. ›› 2006, Vol. 22 ›› Issue (01): 76-81.doi: 10.3866/PKU.WHXB20060115

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First Principle Studies on the Geometry and Electronic Structures of the SnO2(110) Surface

LIN Wei; ZHANG Yong-fan; LI Yi; CHEN Yong; LI Jun-qian   

  1. Department of Chemistry, Fuzhou University, Fuzhou 350002, P. R. China; State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, P. R. China
  • Received:2005-06-21 Revised:2005-08-31 Published:2006-01-15
  • Contact: ZHANG Yong-fan

Abstract: The geometry and electronic structures of the SnO2(110) surface have been investigated by using the first-principle method. Compared to an ideal surface, the five-fold and six-fold Sn atoms at the top layer shift inwards and outwards, respectively. For the surface oxygen atoms, the in-plane oxygen atoms move outwards, while the displacement of bridged oxygen can be neglectable. When the thickness of slab is smaller than 3 nm, the oscillations of surface energy and the displacements of surface atoms as a function of the number of layers are observed. The results of band structure calculations show that the energy bands mainly originated from the 2i>py/2i>pz orbitals of the bridged oxygen appear in the bottom of the band gap of bulk. Furthermore, the influences of the surface relaxation on the electronic properties of SnO2(110) surface are also discussed.

Key words: Tin dioxide, Surface relaxation, Band structures, Density functional theory, Surface state