Pregled bibliografske jedinice broj: 633091
Electronic structure, photocatalytic properties and phonon dispersions of X-doped (X = N, B and Pt) rutile TiO$_2$ from density functional theory
Electronic structure, photocatalytic properties and phonon dispersions of X-doped (X = N, B and Pt) rutile TiO$_2$ from density functional theory // Solid state sciences, 22 (2013), 8-15 doi:10.1016/j.solidstatesciences.2013.05.003 (međunarodna recenzija, članak, znanstveni)
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Naslov
Electronic structure, photocatalytic properties and phonon dispersions of X-doped (X = N, B and Pt) rutile TiO$_2$ from density functional theory
Autori
Jha, Prafulla K. ; Gupta, Sanjeev K. ; Lukačević, Igor
Izvornik
Solid state sciences (1293-2558) 22
(2013);
8-15
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
titanium dioxide; photocatalyses; Raman spectra; phonon; density functional theory
Sažetak
First principles calculations were performed on the electronic, vibrational and Raman spectra of substitutional N-, B- and Pt-doped rutile titanium dioxide (TiO$_2$), within the density functional theory (DFT), using the plane-wave pseudopotential method. From the calculated electronic band structure and density of states we concluded that the doping induces significant changes in the band structure of TiO$_2$, highlighting B- and Pt-doped TiO2 as the best candidates for photocatalytic materials for visible light absorption. On the other hand, N-doped TiO$_2$ appears to be active only for the photoreduction processes, although N doping introduces midstates into the band gap. Only N-doped TiO$_2$ proved to have stable phonon dispersions and showed interesting band doubling.
Izvorni jezik
Engleski
Znanstvena područja
Fizika
Citiraj ovu publikaciju:
Časopis indeksira:
- Current Contents Connect (CCC)
- Web of Science Core Collection (WoSCC)
- Science Citation Index Expanded (SCI-EXP)
- SCI-EXP, SSCI i/ili A&HCI
- Scopus
