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DFT study on electronic structures and optical absorption properties of C, S cation- doped SrTiO3

100%
Liu J., Wang L., Liu J., Wang T., Qu W., Li Z.
Open Physics
|
2009
|
vol. 7
|
issue 4
762-767
EN
The effects of C cation and S cation doping on the electronic structures and optical properties of SrTiO3 are investigated by density function theory (DFT) calculations. The calculated results reveal that the top of the valence band is predominately made up of the O 2p states for the pure SrTiO3. When SrTiO3 was doped with C cation and S cation, the top of the valence bands consists mainly of O 2p+C 2s hybrid orbitals and O 2p+S 3s hybrid orbitals, respectively. The band gap of SrTiO3 is narrowed by the doping with C cation and S cation, especially for the C and S-codoped SrTiO3. Moreover, the red shifts of the absorption edge are found by the calculated optical properties, which is consistent with reported experiment results. It is the explanation for their visible light respondency by the presence of C 2s and S 3s states on the upper edge of the valence band. All of these results can explain the good photocatalytic properties of C, S cation-codoped SrTiO3 under visible light irradiation.
2
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The effect of doping by IV-family elements on the electronic structure and electrical characteristics of Sb2O5

84%
Du J., Ji Z., Wang C.
Open Physics
|
2007
|
vol. 5
|
issue 1
103-109
EN
The electronic structures of doped Sb2O5 by IV-family elements (Si, Ge and Sn) were examined using the density function theory (DFT). Density of states (DOSs) results showed that the substituted IV-family elements act as acceptors in Sb2O5. Partial DOSs indicates that by substituting Ge(GeSb) or Sn(SnSb), there may be a larger contribution to the total DOSs near EF than by substituting Si, which suggests that doping Ge or Sn in Sb2O5 produces better ptype doping compared to doping Si. Formation energy results show that IV-family elements are more likely to exist in the substituted position rather than in the interstitial position in Sb2O5, decreasing any self-compensation effect and making it easier for IV-family elements to realize ptype doping in Sb2O5. Ionization energy results show that GeSb or SnSb, two among the three impurities considered, act as shallow acceptors in Sb2O5, thus producing a higher concentration of holes.
3
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Valence intersubband gain without population inversion

84%
Pereira M.
Open Physics
|
2010
|
vol. 8
|
issue 1
61-64
EN
Terahertz gain without population inversion is studied in thin III–V semiconductor quantum wells. Nonequilibrium hole populations leading to intervalence gain in the transverse electric mode are investigated. The results are obtained with a Keldysh Nonequilibrium Green’s Functions approach that takes into account bandstructure, manybody and nonequilibrium effects.
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