Controllable Modulation of the Electronic Structure of ZnO(10(1)over-bar0) Surface by Carboxylic Acids
Publication in refereed journal


香港中文大学研究人员 ( 现职)

谢伟广博士 (电子工程学系)

许建斌教授 (电子工程学系)

全文

数位物件识别号 (DOI) http://dx.doi.org/10.1021/jp908517j

引用次数
Web of Sciencehttp://aims.cuhk.edu.hk/converis/portal/Publication/20WOS source URL

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摘要A systematic investigation of the correlation between bonding geometries and electronic Structures of mercapto-acetic acid molecule on the ZnO(10 (1) over bar0) nonpolar Surface is reported. The geometric structure Calculation results are consistent with the recent Fourier transform infrared attenuated total reflectance (FT-IR-ATR) findings. The mercapto-acetic acid_molecule can contribute an abundance of band gap states to ZnO. Monolayer functionalized ZnO(10 (1) over bar0) is on the verge of a metal to insulator transition, which is consistent with the experimental findings of the conductivity increase by 6 orders of magnitude. The electrostatic net charge transfer from the molecule to ZnO is around 0.3 electrons for all configurations, but the electronic Structure and adsorption energy of carboxylic molecules on ZnO(10 (1) over bar0) show strong configuration dependence. This is also the magic of the organic molecule-oxide interface. The mercapto-acetic acid molecule functionalized ZnO also shows facet-dependent characteristics while the monolayer functionalized ZnO(2 (1) over bar(1) over bar0) does not show metal to insulator transition. Acetic acid does not contribute to the band gap states of ZnO(10 (1) over bar0), whereas benzoic acid and 9-anthracenecarboxylic acid do contribute an abundance of band gap states to ZnO( 10 (1) over bar0). 9-Anthracenecarboxylic acid functionalized ZnO(10 (1) over bar0) shows a smaller energy difference between the conduction band minimum (CBM) and highest Occupied molecular orbital (HOMO), compared to mercapto-acetic acid Under the same situation. Our findings are useful to understand the effect of surface functionalization on ZnO-based solar cells, biosensor applications, oxide Surface nanofabrications, and molecular electronics.

着者Tian XQ, Xu JB, Xie WG
期刊名称Journal of Physical Chemistry C
详细描述,114(9).
出版年份http://aims.cuhk.edu.hk/converis/portal/Publication/2010
月份3
日期11
卷号114
期次9
出版社AMER CHEMICAL SOC
页次3973 - 3980
国际标準期刊号1932-7447
语言英式英语

Web of Science 学科类别Chemistry; Chemistry, Physical; CHEMISTRY, PHYSICAL; Materials Science; Materials Science, Multidisciplinary; MATERIALS SCIENCE, MULTIDISCIPLINARY; Nanoscience & Nanotechnology; NANOSCIENCE & NANOTECHNOLOGY; Science & Technology - Other Topics