Objective To study the stability,electronic structure and the UV absorption of ZnO by surface molecular absorption.Methods Based on first-principle calculations within density functional theory,we firstly optimized the structures of different ZnO systems. The systems included O_2,H_2O molecules adsorbed onto the pure ZnO films and the ZnO films with oxygen vacancies.Then,we calculated the electronic structure and optical properties of different ZnO monolayers. Results By calculation of adsorption energy,we ...
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