Abstract
The electronic and optical properties of He adsorption on boron nitride (BN) monolayer without and with Sc doped have been studied using the first principles calculations. All configurations for He adsorption have been considered. Results showed that energy gap of pristine BN monolayer does not show significant change in presence of He adsorption, but when Sc atom is situated in B site, the system (Sc-doped BN) is very sensitive to He adsorption. The density of states and natural bond orbital analysis has been calculated. The applied DFT method was B3LYP/6-31 + G*. The vibrational modes related to Sc atom bonds have significant changes in frequency and intensity, and UV absorption threshold moves toward higher energies due to adsorbing He atom. All calculations were performed using HSE06 and GGA–PBE exchange–correlation functional.
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