Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
11006851 | Journal of Physics and Chemistry of Solids | 2018 | 17 Pages |
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.
Keywords
Related Topics
Physical Sciences and Engineering
Materials Science
Electronic, Optical and Magnetic Materials
Authors
Keat Hoe Yeoh, Tiem Leong Yoon, Hamsalekha A. Kumaresan, Khian-Hooi Chew, Duu Sheng Ong, Thong Leng Lim, Rusi Rusi,