Citation

Yeoh, Keat Hoe and Yoon, Tiem Leong and Kumaresan, Hamsalekha A. and Chew, Khian Hooi and Ong, Duu Sheng and Lim, Thong Leng and Rusi, Rusi (2018) Functionalization of single-layer Pmma-CO by adatoms: A first-principles study of electronic, magnetic and structural properties. Journal of Physics and Chemistry of Solids, 123. pp. 294-299. ISSN 0022-3697

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Abstract

A stable single layer Pmma-CO with direct bandgap and excellent mechanical stability has been predicted recently by Teng et al. (Nanoscale. 2017, 9, 5445). Motivated by this finding, we have carried out first-principles calculations based on DFT to systematically investigate the structural, electronic and magnetic properties of a monolayer Pmma-CO functionalized by Al, B, N, P, S or Si atoms. We found that S is weakly adsorbed on the monolayer Pmma-CO. For the adsorption of Al or B adatom, both relaxed systems exhibit metallic characteristics with electron transfer from the adatom to the monolayer Pmma-CO. On the other hand, the monolayer Pmma-CO remains semiconducting upon the adsorption of Si, N or P atom. Additionally, the adsorption of Al, N or P atom induces ferromagnetism in the single-layer Pmma-CO.

Item Type:	Article
Uncontrolled Keywords:	Density functionals, Atom adsorption, Density Functional Theory, Monolayer Pmma-CO
Subjects:	Q Science > QD Chemistry > QD450-801 Physical and theoretical chemistry
Divisions:	Faculty of Engineering (FOE)
Depositing User:	Ms Rosnani Abd Wahab
Date Deposited:	30 Nov 2020 10:10
Last Modified:	30 Nov 2020 10:10
URII:	http://shdl.mmu.edu.my/id/eprint/7503

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