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arXiv · 1909.09623

Role of Defects in Photocatalytic Water Splitting: Monodoped vs Codoped SrTiO$_3$

Manish Kumar·Pooja Basera·Shikha Saini·Saswata Bhattacharya
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Abstract

Using the hybrid density functional theory and \textit{ab initio} atomistic thermodynamics, we report monodoping of non-metal (N) or metal (Mn) in SrTiO$_3$ can induce visible light absorption, but none of them are suitable to ameliorate the photocatalytic activity. Therefore, in order to achieve enhanced photocatalytic activity of SrTiO$_3$, we have employed codoped Mn and N simultaneously in SrTiO$_3$ to modulate its electronic properties effectively. In the codoped SrTiO$_3$, the recombination of photogenerated charge carriers is suppressed, and the diffusion and mobility are increased owing to the passivation of discrete localized states. Our results reveal that Mn$_{\textrm{Sr}}\textrm{N}_\textrm{O}$ (codoping of Mn at Sr site and N at O site) is the most promising candidate for enhancing the photocatalytic activity of SrTiO$_3$ under visible light.

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Manish Kumar, Pooja Basera, Shikha Saini, Saswata Bhattacharya. 2019-09-20. Role of Defects in Photocatalytic Water Splitting: Monodoped vs Codoped SrTiO$_3$. https://doi.org/10.1021/acs.jpcc.9b11160

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