Quasiparticle Properties of Sulfur Doped SrTiO3

Strontium Titinate (SrTiO3) is a potential candidate for photocatalytic water-splitting application due to a favorable conduction band edge position with respect to the hydrogen reduction potential level [1]. Despite having an ideal conduction band placement, the large band gap (3.25 eV (indirect) and 3.75 eV (direct)) [1] limits its photocatalytic and photovoltaic applicability. The distorted chalcogenide-perovskite counterpart (SrTiS3), on the other hand, is predicted to have a significantly lower band gap (0.9 eV) [2]. In this work, we report
GW quasiparticle calculations of the electronic properties of sulfur doped of SrTiO3 using a recently developed accelerated GW approach [4] that allows efficient GW calculations for large system. Our results elucidate a complex relationship between atomic and electronic structure, predicting a notable trade-off between band gap and structural stability.

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[3] Y. Sun, M. L. Agiorgousis, P. Zhang, and S. Zhang, Nano Lett. 15, 581 (2015)
[4] W. Gao, W. Xia, X. Gao, and P. Zhang, Scientific Reports 6, 36849 (2016).