Role of Polarons in Water Splitting: The Case of BiVO4,ACS Energy Letters

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Role of Polarons in Water Splitting: The Case of BiVO4
ACS Energy Letters ( IF 19.3 ) Pub Date : 2018-06-22 00:00:00 , DOI: 10.1021/acsenergylett.8b00938
Julia Wiktor ₁ , Francesco Ambrosio ₁ , Alfredo Pasquarello ₁

Affiliation

We study hole and electron polarons in BiVO₄ at finite temperature through hybrid functional molecular dynamics simulations. Through the thermodynamic integration method, we obtain the transition levels corresponding to the localized charges at 300 K. We observe that the polaron levels achieved in this way lie significantly closer to each other than those at 0 K. We find both hole and electron levels to lie within the band gap, with binding energies of 0.11 and 0.88 eV, respectively. Our calculations show that polaron localization significantly affects the alignment at the solid/liquid interface and that electron–hole recombination through polaronic states competes with the evolution of the water-splitting reaction in BiVO₄.

中文翻译：

极化子在水分解中的作用：以BiVO ₄为例

通过混合功能分子动力学模拟，我们在有限的温度下研究BiVO ₄中的空穴和电子极化子。通过热力学积分方法，我们获得了与300 K局部电荷相对应的跃迁能级。我们观察到，以这种方式获得的极化子能级比0 K处的极化子能级彼此更接近。我们发现空穴能级和电子能级分别为在带隙内，结合能分别为0.11和0.88eV。我们的计算表明，极化子的局域化显着影响了固/液界面的排列，并且通过极化子态进行的电子-空穴复合与BiVO _4中水分解反应的演化竞争。

更新日期：2018-06-22

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