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First principles studies of electronic and optical properties of helium adsorption on Sc-doped BN monolayer

Content Provider	Springer Nature Link
Author	Shahri, Zahra Jalilian, Jaafar Zolfaghar, Narges Taherpour, Avat Arman Rezaei, Omid Jamshidi, Morteza
Copyright Year	2015
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.
Starting Page	1983
Ending Page	1990
Page Count	8
File Format	PDF
ISSN	1735207X
Journal	Journal of the Iranian Chemical Society
Volume Number	12
Issue Number	11
e-ISSN	17352428
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2015-06-09
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Boron nitride (BN) monolayer DFT method Biochemistry GGA–PBE Analytical Chemistry Helium adsorption Physical Chemistry Molecular modeling Inorganic Chemistry Sc-doped BN HSE06 NBO analysis Organic Chemistry
Content Type	Text
Resource Type	Article
Subject	Chemistry

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