First principles studied tunable electronic and optical properties of 2D honeycomb ZnO monolayer engineered by biaxial strain and intrinsic vacancy

Yurun Miao,Zhidan Wang,Huifeng Zhao,Qili Chen,Hai Wang,Miao Wan,Ling Chen,Kaihua He,Qingbo Wang

Materials Science and Engineering: B（2020）

引用 17|浏览4

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摘要

•GGA + U method can get accurate band and optical properties in ZnO monolayer.•Oxygen vacancy affects the electronic and optical properties mostly.•Strain and oxygen vacancy synergistically shift absorption to visible region.•We can explain the related experiments in future.•Our studies pave a way for wide applications of 2D honeycomb ZnO monolayer.

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关键词

ZnO monolayer,Optical properties,First principles,Strain,Vacancy

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