Strain-tunable direct band gap of ZnO monolayer in graphene-like honeycomb structure

Details Strain-tunable direct band gap of ZnO monolayer in graphene-like honeycomb structure Strain-tunable direct band gap of ZnO monolayer in graphene-like honeycomb structure

2011-11-28

arxiv.org/abs/1111.6322v1

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

6 pages, 3 figures

Scientific paper

Using full-potential density functional calculations within local density approximation (LDA), we found mechanically tunable band-gap in ZnO monolayer (ML-ZnO) in graphene-like honeycomb structure, by simulated application of in-plane homogeneous biaxial strain. Unstrained ML-ZnO was found to have a direct band gap of energy 1.68 eV within LDA; the actual band gap would be more, since LDA is known to underestimate the gap. Within our simulated strain limit of about plus or minus 10%, the band gap remains direct and shows a strong non-linear variation with strain. The results may find applications in future nano-electromechanical systems (NEMS) and nano-optomechanial systems (NOMS).

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