optoelectronical properties of a metalloid-doped b12n12 nano-cage

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.