Abstract: The opteoelectronical properties of B12N12 nano-cage was investigated in the
present of some metals by density functional theory (DFT). After the adsorption of a
toxic molecule with all complexes, the electronic properties in B11GeN12 nano-cage
were significantly increased. The UV-Vis adsorption and Infrared spectroscopy of
cyanogen chloride over the B11GeN12 have been performed by the time-dependent
density functional theory (TD-DFT). The increasing of λmax values from the pristine
B12N12 to B11GeN12, reveals that B11GeN12 nano-cages can be a suitable structure as
optic sensor for this gas detection. Overall, Because of the crystalline defect, Symmetry
disruption and the changes in the degree of polarization, the semiconductor property
affects these nano-cage systems. Finally, the changes of energy of gap (Eg) with a
significant charge transfer from this gas to Ge-doped nano-cage, which lead to changes
of conductance of it and render this kind of system sufficient for gas detection. Manuscript profile