Electronic properties of TiO2 doped with Sc, Y, La, Zr, Hf, V, Nb and Ta
| Autor: | R.X. Liu, Can Li, Y.F. Zhao, Leng Yuan Niu, Yinyan Gong, J.W. Pan, B.Q. Chi, Xiao Liu |
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| Rok vydání: | 2015 |
| Předmět: |
education.field_of_study
Materials science Dopant Band gap Population Doping General Physics and Astronomy Condensed Matter::Materials Science Transition metal Computational chemistry Condensed Matter::Superconductivity Phase (matter) Physical chemistry Condensed Matter::Strongly Correlated Electrons Chemical stability Physical and Theoretical Chemistry education Electronic properties |
| Zdroj: | Chemical Physics Letters. 628:43-48 |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/j.cplett.2015.03.056 |
| Popis: | The segregation of dopant inevitably affects the thermodynamic stability and electronic properties of transition metal (TM) doped TiO 2 which were studied using first principles calculations. Here we show that the thermodynamic stability of doped systems is related with the doped position which is different for the considered TM dopants. The second phase could appear in V-doped TiO 2 due to the V O V bonding. The thermodynamic stability and electronic properties of the doped systems will be slightly infected by dopant concentration. Moreover, the band gaps are approximately proportional to the Mulliken population values of TM O bond. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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