Investigations on tuning the band gaps of Al doped SrTiO3

Al, N Codoping and the Effect of O Vacancy in Photocatalyst SrTiO3

“…The Pm3m phase of STO is considered and the optimized lattice constant is 3.919 Å, which is close to the literature (3.921 Å) and the experiment (3.905 Å). [16] As calculated, pristine STO possesses an indirect bandgap of 1.72 eV, which is in accordance with previous calculations 1.73 eV, [11,18] and significantly lower than the experimental value of 3.2 eV [5,6] due to the well-known bandgap problem of GGA. Hubbard U correction is tested in this work, with U of 8.7 eV following the literature, [25] and the corresponding results are shown in Figure S2, Supporting Information and discussed in the context.…”

“…[7][8][9][10] On the one hand, doping metal elements at the A or B sites of STO, such as alkaline and alkaline earth metal (Na, Ba, Mg, etc. ), [11][12][13] transition metal (Cr, Mn, Fe, etc. ), [14][15][16][17] and also other kind of metal (Rh, Ru, Ir, etc.…”

“…[ 12 ] However, the working wavelength is between 350 and 360 nm, which is beyond the visible light region, and the bandgap is still too large to use solar energy efficiently. Indeed, Wang [ 11 ] found that Al doping at the Ti site could not reduce the bandgap of STO based on first‐principles calculations.…”

Effects of Al Doping on Hydrogen Production Efficiency upon Photostimulated Water Splitting on SrTiO3 Nanoparticles

“…Recently, several first-principles calculations have been performed on the electronic structure changes caused by the STO doping with N, S, − and Al ions. ,, These calculations were performed using the plane wave basis sets, which typically considerably underestimate the band gap, which is critical for determining positions of the defect levels within the gap. In this paper, we have used the state-of-the-art hybrid functional, which correctly reproduces the band gaps.…”

A strategy to construct a highly active CoxP/SrTiO3(Al) catalyst to boost the photocatalytic overall water splitting reactions

“…However, from Fig. 6(c)-(e), the chemical states of Sr, O and P on the composite Co x P/ SrTiO 3 (Al) catalyst are very different from single components (SrTiO 3 (Al) and Co x P), indicating strong electron interactions occur between Co x P and SrTiO 3 (Al) through the P-O-Sr bonds.For the Al 3+ -doped SrTiO 3 , the conduction band is composed of Ti 3d, O 2s and Sr 3p orbits 25. The Sr-O-P and Ti-O-P bonds may pave a free way of electrons from SrTiO 3 (Al) to Co x P because of the strong electrophilic P x O y species and the electrophobic Sr 2+ species and Ti 3+ species, which can facilitate the charge transfer in photocatalysis.Performance of photocatalytic water splittingThe overall water splitting reactions were measured to evaluate the photocatalytic performance of Co x P/SrTiO 3 (Al).…”