First principle study of electronic and optical properties of functionalized Stanene quantum dot

摘要

A Stanene quantum dot in triangular shape has been investigated within the Density Functional Theory. The effect of edge passivation with hydrogen, fluorine and chlorine atoms on electronic and optical properties has been explored. We observed that HOMO-LUMO energy gap in functionalized structures varies from 0.33 eV to 0.27eV and magnetic moment variation from 2.52 μ_B to 1.98μ_B. In dielectric function, red shift is observed for halogens(-F, -Cl) passivation comparative to hydrogenation and plasmons lie in infrared region of frequency spectrum.