Effect of the oxygen coverage on the electronic and magnetic properties of Cr<sub>2</sub>N MXene
ORAL
Abstract
We use DFT calculations to investigate the electronic and magnetic properties of Cr2N MXene functionalized by oxygen at different coverages. Results show that oxygen adsorption happens at the H3 site. Pristine Cr2N exhibits metallic and AFM characteristics. FM Cr oxide islands are obtained at 1/8 ML, become the system semiconductor. For ¼ and ½ ML the system is AFM, in both cases the material is half-metal. At 5/8 and ¾ ML coverages the material remains AFM, however, the material becomes semiconductor. For 7/8 ML AFM and FM configurations are degenerated, the AFM case is semiconductor and the FM is half-metal. For a coverage of 1ML the system becomes FM with half-metal characteristics. We show an effective way to tune the electronic properties of Cr2N modifying the O coverage, laying the foundations to use these materials in the spintronics industry.
*We thank DGAPA-UNAM projects IN110820, IG200320 and IA100920. Calculations are done in DGCTIC-UNAM Supercomputing Center LANCAD-UNAM-DGTIC-150 and LANCAD-UNAM-DGTIC-368
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Presenters
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Rodrigo Ponce
- Centro de Nanociencias y Nanotecnologia, UNAM
- Instituto de Fisica, Benemerita Universidad Autonoma de Puebla
- National Autonomous University of Mexico
- Center for Nanosciences and Nanotechnology National Autonomous University of Mexico