Journal
ACS APPLIED MATERIALS & INTERFACES
Volume 2, Issue 8, Pages 2442-2447Publisher
AMER CHEMICAL SOC
DOI: 10.1021/am100467j
Keywords
ZnO; nanosheets; electronic structure; magnetism
Funding
- NSFC [20873067]
- NCET [08-0293]
- NSF [CHE-0716718]
- Institute for Functional Nanomaterials (NSF) [0701525]
- U.S. Environmental Protection Agency (EPA) [RD-83385601]
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Through density functional theory computations, we systematically investigated the structural, electronic, and magnetic properties as well as the relative stabilities of fully and partially hydrogenated ZnO nanosheets. Unlike bare ZnO nanosheets terminating with polar {0001} surfaces their hydrogenated counterparts preserve the initial wurtzite configuration. Full hydrogenation is more favorable energetically for thinner ZnO nanosheets, whereas semihydrogenation at O sites is preferred for thicker ones. Moreover, semiconductor -> half-metal -> metal transition occurs with nonmagnetic -> magnetic transfer upon adopting surface hydrogenation and increasing sheet thickness. The predicted diverse and tunable electronic and magnetic properties endow ZnO nanosheets potential applications in electronics and spintronics.
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