Hydrogen and oxygen adsorption on ZnO nanowires: A first-principles study
作者： Hu Xu , Wei Fan , A. L. Rosa , R. Q. Zhang , Th. Frauenheim
DOI: 10.1103/PHYSREVB.79.073402
关键词: Chemical physics 、 Monolayer 、 Adsorption 、 Band gap 、 Nanotechnology 、 Hydrogen 、 Materials science 、 Nanowire 、 Zinc 、 Relaxation (NMR) 、 Metal
摘要: We employ first-principles calculations to investigate the structural stability and electronic properties of zinc oxide (ZnO) nanowires adsorbed with different chemical functional groups. The one hydrogen monolayer on surfaces both O Zn atoms maintain their bulklike geometries, whereas surface relaxation is found be significant for bare partially nanowires. While a half coverage an oxygen-adsorbed induces metallic behavior, adsorption full removes states from band gap render system well-defined gap, revising previous theoretical predictions metallicity in latter. On other hand, when all are saturated, either only or OH H groups, semiconducting behavior recovered. Our results open up possibility tailoring by controlling sites.
sci-hub.se 参考文章(21)
Xiang Yang Kong, Yong Ding, Rusen Yang, Zhong Lin Wang, Single-Crystal Nanorings Formed by Epitaxial Self-Coiling of Polar Nanobelts Science. ,vol. 303, pp. 1348- 1351 ,(2004) , 10.1126/SCIENCE.1092356
Wen-Zhong Wang, Bao-Qing Zeng, Jian Yang, Bed Poudel, Jian Yu Huang, Michael J Naughton, ZF Ren, Aligned Ultralong ZnO Nanobelts and Their Enhanced Field Emission Advanced Materials. ,vol. 18, pp. 3275- 3278 ,(2006) , 10.1002/ADMA.200601274
Min-Hua Zhao, Zhong-Lin Wang, Scott X. Mao, Piezoelectric Characterization of Individual Zinc Oxide Nanobelt Probed by Piezoresponse Force Microscope Nano Letters. ,vol. 4, pp. 587- 590 ,(2004) , 10.1021/NL035198A
John F. Conley, Lisa Stecker, Yoshi Ono, Directed integration of ZnO nanobridge devices on a Si substrate Applied Physics Letters. ,vol. 87, pp. 223114- ,(2005) , 10.1063/1.2136218
C. H. Liu, W. C. Yiu, F. C. K. Au, J. X. Ding, C. S. Lee, S. T. Lee, Electrical properties of zinc oxide nanowires and intramolecular p–n junctions Applied Physics Letters. ,vol. 83, pp. 3168- 3170 ,(2003) , 10.1063/1.1609232
H. T. Wang, B. S. Kang, F. Ren, L. C. Tien, P. W. Sadik, D. P. Norton, S. J. Pearton, Jenshan Lin, Hydrogen-selective sensing at room temperature with ZnO nanorods Applied Physics Letters. ,vol. 86, pp. 243503- ,(2005) , 10.1063/1.1949707
B.S. Kang, Y.W. Heo, L.C. Tien, D.P. Norton, F. Ren, B.P. Gila, S.J. Pearton, Hydrogen and ozone gas sensing using multiple ZnO nanorods Applied Physics A. ,vol. 80, pp. 1029- 1032 ,(2005) , 10.1007/S00339-004-3098-8
Yongsheng Zhang, Ke Yu, Desheng Jiang, Ziqiang Zhu, Haoran Geng, Laiqiang Luo, Zinc oxide nanorod and nanowire for humidity sensor Applied Surface Science. ,vol. 242, pp. 212- 217 ,(2005) , 10.1016/J.APSUSC.2004.08.013
Chenchen Wang, Gang Zhou, Jia Li, Binghai Yan, Wenhui Duan, Hydrogen-induced metallization of zinc oxide ( 2 1 ¯ 1 ¯ 0 ) surface and nanowires: The effect of curvature Physical Review B. ,vol. 77, pp. 245303- ,(2008) , 10.1103/PHYSREVB.77.245303
G. Kresse, J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Physical Review B. ,vol. 54, pp. 11169- 11186 ,(1996) , 10.1103/PHYSREVB.54.11169