DFT Description on Electronic Structure and Optical Absorption Properties of Anionic S-Doped Anatase TiO₂

Citations Over TimeTop 1% of 2006 papers

Abstract

Plane-wave-based pseudopotential density functional theory (DFT) calculations are used to characterize the doping effect of S substituting for O in anatase TiO(2). Through band structure calculation, a direct band gap is predicted in TiO(2)(-)(x)S(x). Electronic structure analysis shows that the doping S could substantially lower the band gap of TiO(2) by the presence of an impurity state of S 3p on the upper edge of the valence band. Excitations from the impurity state of S 3p to the conduction band may be responsible for the red shift of the absorption edge observed in the S-doped TiO(2). The band gap lowering and red shift of the absorption edge are found to increase as the sulfur concentration increases.

Related Papers

• → OPTICAL PROPERTIES OF ANATASE TiO₂ UNDER THE HIGH PRESSURE(2001)5 cited
• → Structural, Electronic and Optical Properties of S-Doped Anatase TiO<sub>2</sub><sub></sub>(2015)3 cited
• → Pseudopotential calculations using the FSGO Method: Application to first-row hydrides(1977)6 cited
• → Band Structure of Relaxed Silicon(2010)
• → A Pseudopotential Calculation of Phonons in Copper(1982)