Optical absorption in BnMg clusters: A time dependent density functional study

Herein, we investigated the optical absorption spectra of the Mg-doped small boron cluster within the principles of time-dependent density functional theory (TDDFT). Excitation energy, wavelength, oscillator strength, and the orbital transition has been calculated. In the studied clusters, the optical absorption spectra were found in ultraviolet (UV), visible (Vis) and also in the infrared region. The most intense peak was observed for B2Mg at 214 nm (5.79 eV) associated with the transition H-1→L+2. We observed few weak peaks in the infrared region for the clusters such as; B3Mg, B5Mg, and B7Mg with values 894 nm, 919 nm, 970 nm of the spectrum respectively. The optical response of Mg- doped boron clusters suggests the promising nature of the studied materials as tunable optoelectronic devices.