Oxygen vacancy diffusion in bare ZnO nanowires

Deng, Bei1; da Rosa, Andreia Luisa2; Frauenheim, Th2; Xiao, J. P.2; Shi, X. Q.3; Zhang, R. Q.1; Van Hove, Michel A.4,5

2014

10.1039/c4nr03582h

Nanoscale   影响因子和分区

2040-3364

2040-3372

Oxygen vacancies (V-O) are known to be common native defects in zinc oxide (ZnO) and to play important roles in many applications. Based on density functional theory, we present a study for the migration of oxygen vacancies in ultra-thin ZnO nanowires (NWs). We find that under equilibrium growth conditions V-O has a higher formation energy (E-f) inside the wire than that at shallow sites and surface sites, with different geometric relaxations and structural reconstructions. The migration of V-O has lower barriers in the NW than in the bulk and is found to be energetically favorable in the direction from the bulk to the surface. These results imply a higher concentration of V-O at surface sites and also a relative ease of diffusion in the NW structure. Our results support the previous experimental observations and are important for the development of ZnO-based devices in photocatalysis and optoelectronics.

SCI ; EI

英语

其他

Deutsche Forschungsgemeinschaft[FOR1616]

Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics

Chemistry, Multidisciplinary ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied

WOS:000343000800037

ROYAL SOC CHEMISTRY

20150300432528

Density functional theory ; II-VI semiconductors ; Nanowires ; Zinc oxide

Nanotechnology:761 ; Inorganic Compounds:804.2 ; Probability Theory:922.1 ; Solid State Physics:933 ; Crystalline Solids:933.1

Web of Science

1.City Univ Hong Kong, Dept Phys & Mat Sci, Hong Kong, Hong Kong, Peoples R China
2.Univ Bremen, BCCMS, D-28359 Bremen, Germany
3.South Univ Sci & Technol China, Dept Phys, Shenzhen, Peoples R China
4.Hong Kong Baptist Univ, Inst Computat & Theoret Studies, Hong Kong, Hong Kong, Peoples R China
5.Hong Kong Baptist Univ, Dept Phys, Hong Kong, Hong Kong, Peoples R China

Deng, Bei,da Rosa, Andreia Luisa,Frauenheim, Th,et al. Oxygen vacancy diffusion in bare ZnO nanowires[J]. Nanoscale,2014,6(20):11882-11886.

Deng, Bei.,da Rosa, Andreia Luisa.,Frauenheim, Th.,Xiao, J. P..,Shi, X. Q..,...&Van Hove, Michel A..(2014).Oxygen vacancy diffusion in bare ZnO nanowires.Nanoscale,6(20),11882-11886.

Deng, Bei,et al."Oxygen vacancy diffusion in bare ZnO nanowires".Nanoscale 6.20(2014):11882-11886.