Effects of Doping on the Crystal Structure of BiVO4,The Journal of Physical Chemistry C

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Effects of Doping on the Crystal Structure of BiVO4
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2019-10-28 , DOI: 10.1021/acs.jpcc.9b05858
Iflah Laraib ₁ , Marciano Alves Carneiro _{1,

2} , Anderson Janotti ₁

Affiliation

The search for efficient photoelectrochemically active materials has led to several studies on BiVO₄, which has shown higher photocurrent than most typical semiconductors under photoelectrochemical (PEC) operation. BiVO₄ can be stabilized in different crystal structures, yet high PEC efficiency is found only for n-type doped monoclinic phase. The theoretical description of the monoclinic polymorph is difficult because of spontaneous transformation to a tetragonal phase. The cause of such instability of the monoclinic phase has yet to be resolved. Using first-principles calculations based on density functional theory, we explore how the concentration of excess electrons in this material affects its phase stability. We analyze the unit-cell structure, local bonding, and band structure of BiVO₄ at different concentrations of excess electrons. We find that as the concentration of excess electrons increases, the tetragonal phase spontaneously transforms into the monoclinic phase, suggesting a crucial role of doping in the structure and, thus, the photoelectrochemical performance of BiVO₄.

中文翻译：

掺杂对BiVO ₄晶体结构的影响

对有效的光电化学活性材料的探索导致了对BiVO _4的研究，BiVO _4的光电流高于在光电化学（PEC）操作下的大多数典型半导体。BiVO ₄可以在不同的晶体结构中使之稳定，但是仅对于n型掺杂单斜晶相才发现高PEC效率。单斜晶型的理论描述很困难，因为它会自发转变为四方相。单斜晶相的这种不稳定性的原因尚未解决。使用基于密度泛函理论的第一性原理计算，我们探索了这种材料中过量电子的浓度如何影响其相稳定性。我们分析BiVO ₄的晶胞结构，局部键合和能带结构在不同浓度的过量电子中。我们发现，随着过量电子浓度的增加，四方相自发转变为单斜晶相，表明掺杂在结构中的关键作用，因此，BiVO ₄的光电化学性能。

更新日期：2019-10-28

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