Hybrid density functional study on SrTiO3 for visible light photocatalysis

• Hybrid Density Functional calculations have been performed on the electronic structure of anionic mono- (S, N, P, and C) and co-doped (N-N, N-P, N-S, P-P) SrTiO3 to improve their visible light photocatalytic activity. The electronic band position of doped system has been aligned with respect to the water oxidation/reduction potential. The electronic band position and optical absorption study shows that the mono- (S) and co-doped (N-N, N-P and P-P) SrTiO3 systems are promising materials for the visible-light photocatalysis. The calculated binding energies show that the co-doped systems are more stable than their respective mono-doped systems.

Ämnesord

NATURVETENSKAP  -- Fysik -- Den kondenserade materiens fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Condensed Matter Physics (hsv//eng)

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

Nyckelord

Hybrid density function calculations

Electronic band allignment

photocatalysts

Optical absorption

Doped system

Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik

Physics with spec. in Atomic, Molecular and Condensed Matter Physics

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