DICP OpenIR
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
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2015
DOI10.1039/c5cp04299b
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
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
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.
语种英语
WOS记录号WOS:000361142200023
引用统计
被引频次:32[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/146522
专题中国科学院大连化学物理研究所
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
推荐引用方式
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.
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Liu, Taifeng]的文章
[Zhou, Xin]的文章
[Dupuis, Michel]的文章
百度学术
百度学术中相似的文章
[Liu, Taifeng]的文章
[Zhou, Xin]的文章
[Dupuis, Michel]的文章
必应学术
必应学术中相似的文章
[Liu, Taifeng]的文章
[Zhou, Xin]的文章
[Dupuis, Michel]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。