Uniform B-C-N Ternary Monolayer from Non-Metal Filled g-C3N4 Sheet
Abstract
By using first principles calculations, four two-dimensional B-C-N ternary sheets with ordered and uniform element distribution are predicted based on the C, B, or N filled g-C3N4 sheet. These B-C-N ternary sheets are metallic except for B4-C3N4 monolayer, which is a semiconductor with an energy band gap of 1.18 eV. In particular, the B3C-C3N4 is a ferromagnetic metal with a net magnetic moment of 0.57 μB/cell, which can be used to develop metal-free spintronic device. The calculated formation energy indicates these B-C-N ternary sheets are highly thermal stable. It presents a new route to obtain uniform B-C-N ternary sheet for electronic and spintronic applications.
- Publication:
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Chinese Journal of Chemical Physics
- Pub Date:
- August 2014
- DOI:
- 10.1063/1674-0068/27/04/394-398
- Bibcode:
- 2014ChJCP..27..394Z