title: Tuning electronic and magnetic properties of wurtzite ZnO nanosheets by surface hydrogenation.
abstract: 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.
authors.affiliation: Institute of New Energy Material Chemistry, Key Laboratory of Advanced Energy Materials Chemistry, Ministry of Education, Nankai University, Tianjin 300071, P. R. China.
authors.forename: Qing
authors.initials: Q
authors.lastname: Tang
authors.forename: Yafei
authors.initials: Y
authors.lastname: Li
authors.forename: Zhen
authors.initials: Z
authors.lastname: Zhou
authors.forename: Yongsheng
authors.initials: Y
authors.lastname: Chen
authors.forename: Zhongfang
authors.initials: Z
authors.lastname: Chen
mesh_terms: D004582:Electronics, Medical; D006860:Hydrogen Bonding; D008280:Magnetics; D036103:Nanotechnology / Q000379:methods*; D043942:Nanotubes / Q000737:chemistry*; D012993:Solar Energy; D013499:Surface Properties; D014159:Transducers; D015034:Zinc Oxide / Q000737:chemistry*
chemical_list: D015034:Zinc Oxide