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The nature of photogenerated charge separation among different crystal facets of BiVO4 studied by density functional theory
Liu, Taifeng1,2; Zhou, Xin1; Dupuis, Michel3,4; Li, Can1
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
2015
DOI10.1039/c5cp04299b
Volume17Issue:36Pages:23503-23510
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordTOTAL-ENERGY CALCULATIONS ; AUGMENTED-WAVE METHOD ; VISIBLE-LIGHT ; ANATASE TIO2 ; PHOTOCATALYTIC REACTIONS ; ELECTRONIC-STRUCTURE ; OXYGEN EVOLUTION ; SINGLE-CRYSTALS ; SMALL-POLARON ; BASIS-SET
AbstractCharge 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.
Language英语
WOS IDWOS:000361142200023
Citation statistics
Cited Times:45[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/146522
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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.
APA Liu, Taifeng,Zhou, Xin,Dupuis, Michel,&Li, Can.(2015).The nature of photogenerated charge separation among different crystal facets of BiVO4 studied by density functional theory.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,17(36),23503-23510.
MLA Liu, Taifeng,et al."The nature of photogenerated charge separation among different crystal facets of BiVO4 studied by density functional theory".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17.36(2015):23503-23510.
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