Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 116, Issue 43, Pages 23130-23135Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp3077062
Keywords
-
Funding
- National Science Foundation of China [NSFC11105140]
- Anhui Provincial Natural Science Foundation [11040606M17]
- National Basic Research Program of China [2009CB939901]
- Ph.D. programs foundation of the Ministry of Education of China
Ask authors/readers for more resources
On the basis of first principles calculations, we systematically investigate the structural features, stabilities, and electronic properties of the MgO nanosheets and corresponding nanobelts with different widths. For the MgO(100) sheet, two new kinds of structures characterizing rumpling and wavelike features are found to be more stable than the flat one. Our calculations predict that these two kinds of MgO(100) and MgO(111) nanosheets exhibit semiconductive properties, with the band gaps varying from 4.23 to 4.38 eV. Moreover, their band gaps vary as different functions of the applied strain. In addition, we find that the MgO(111) nanobelts with zigzag edges show metallic behavior whereas the MgO(111) nanobelts with armchair edges and MgO(100) nanobelts exhibit semiconductive properties. In particular, the band gaps for the semiconductive nanobelts can be manipulated from 2.75 to 3.95 eV by the width of the nanobelts. These aspects provide these nanobelts with promising applications in spintronics and nanoscaled ultraviolet photoelectronic devices.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available