| 摘要 | The electronic properties and optical activities of C-doped cubic SrTiO3 in perovskite structure are studied by first-principles calculation. The calculated formation energies show that the substitutional C impurity is preferentially occupied at the Ti site. For C@O, the C impurity introduces spin-polarized gap states, and the associated electron excitations among the valence band, the conduction band and the gap states produce various visible-light absorption thresholds. For C@Ti, some C gap states of s-character appear near the bottom of the conduction band, which result in the lowered optical transition energy and thus the visible light absorption as observed in the experiment. Copyright 2012 Author(s). This article is distributed under a Creative Commons Attribution 3.0 Unported License. [http://dx.doi.org/10.1063/1.4746023] |
| 部门归属 | [li, n.] chinese acad sci, shenzhen inst adv technol, ctr photovolta & solar energy, shenzhen 518055, peoples r china. [li, n.] univ missouri, dept phys & astron, kansas city, mo 64110 usa. [yao, k. l.] huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china. [yao, k. l.] huazhong univ sci & technol, wuhan natl high magnet field ctr, wuhan 430074, peoples r china. [yao, k. l.] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;li, n (reprint author), chinese acad sci, shenzhen inst adv technol, ctr photovolta & solar energy, shenzhen 518055, peoples r china.;lineng@umkc.edu
|
修改评论