Abstract
The present work investigated the electronic and optical properties of adsorbed of Zr-atom on vacancy-defective graphene in the framework of density functional theory. For light polarization parallel and perpendicular, the dielectric function, absorption spectrum, reflectivity, refractive index, conductivity, and energy loss function of the systems have been calculated. Results indicate that the Zr adsorption system is a direct bandgap semiconductor. The adsorption system is transparent in the range of 7–9 eV under parallel polarization. In the visible range, the peaks of the absorption spectrum of the system are redshifted. Thus the Zr adsorption system has higher peak intensity in the Near-Infrared frequency. Under the perpendicular polarization, the reflectivity of the Zr adsorption system exhibits a reduced peak intensity and a new peak near 4 eV. We hope that our study would provide a constructive reference for applications of optoelectronic devices.
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