极化子
电子
带隙
凝聚态物理
混合功能
重组
物理
化学
化学物理
材料科学
密度泛函理论
计算化学
量子力学
生物化学
基因
作者
Julia Wiktor,Francesco Ambrosio,Alfredo Pasquarello
出处
期刊:ACS energy letters
[American Chemical Society]
日期:2018-06-22
卷期号:3 (7): 1693-1697
被引量:65
标识
DOI:10.1021/acsenergylett.8b00938
摘要
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.
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