Open AccessThe electronic and optical properties of carbon-doped SrTiO3: Density functional characterization
Author(s) -
Neng Li,
Kai Yao
Publication year - 2012
Publication title -
aip advances
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.421
H-Index - 58
ISSN - 2158-3226
DOI - 10.1063/1.4746023
Subject(s) - impurity , band gap , doping , materials science , semimetal , valence (chemistry) , condensed matter physics , visible spectrum , electronic structure , perovskite (structure) , absorption (acoustics) , density functional theory , density of states , chemistry , optoelectronics , physics , crystallography , computational chemistry , organic chemistry , composite material
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
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