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题名: The nature of photogenerated charge separation among different crystal facets of BiVO4 studied by density functional theory
作者: Liu, Taifeng1, 2;  Zhou, Xin1;  Dupuis, Michel3, 4;  Li, Can1
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2015
DOI: 10.1039/c5cp04299b
卷: 17, 期:36, 页:23503-23510
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: Charge separation among different crystal facets of a semiconductor has been observed experimentally, but the underlying reasons behind this phenomenon are unknown. In this work, the activation energies of carrier hopping and the mobility of electron/hole transport along seven low-index crystal orientations of bulk BiVO4 have been calculated using a small polaron model. The calculated mobility and our previous experimental results reveal that there is a parallel relationship between the carrier mobility along the crystal axis and the carrier preferred accumulation on the corresponding crystal facets. It is proposed that the mobility of electrons (or holes) along the crystal axis [hkl] might be essentially related to the charge separation among the indices of corresponding facets (hkl); namely, the mobility of electrons (or holes) along the crystal axis [hkl] is the largest among all possible crystal axes, and the photogenerated electrons (or holes) tend to be accumulated on the indices of the corresponding facet (hkl) when the surface factors like surface band bending, surface energetic differences, etc. are not considered.
关键词[WOS]: TOTAL-ENERGY CALCULATIONS ;  AUGMENTED-WAVE METHOD ;  VISIBLE-LIGHT ;  ANATASE TIO2 ;  PHOTOCATALYTIC REACTIONS ;  ELECTRONIC-STRUCTURE ;  OXYGEN EVOLUTION ;  SINGLE-CRYSTALS ;  SMALL-POLARON ;  BASIS-SET
语种: 英语
WOS记录号: WOS:000361142200023
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146522
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian Natl Lab Clean Energy, State Key Lab Catalysis, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China
3.SUNY Buffalo, Dept Chem & Biol Engn, Buffalo, NY 14260 USA
4.SUNY Buffalo, Computat & Data Enabled Sci & Engn Program, Buffalo, NY 14260 USA

Recommended Citation:
Liu, Taifeng,Zhou, Xin,Dupuis, Michel,et al. The nature of photogenerated charge separation among different crystal facets of BiVO4 studied by density functional theory[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2015,17(36):23503-23510.
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