Journal
APPLIED PHYSICS LETTERS
Volume 96, Issue 8, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3318254
Keywords
ab initio calculations; antiferromagnetic materials; boron; carbon; fluorine; hydrogen; magnetic moments; magnetic semiconductors; molybdenum compounds; monolayers; nitrogen; oxygen; semiconductor materials
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Funding
- MOST [2006DFA43020, 2007CB815307]
- NSFC [20973174]
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The geometries, electronic structures, and magnetic properties of H-, B-, C-, N-, O-, and F-absorbed MoS2 monolayers have been investigated by first-principles calculations. The results demonstrate that all these atoms can chemically absorb on MoS2 monolayer. The total magnetic moments of H-, B-, C-, N-, and F-absorbed MoS2 monolayers are 1.0, 1.0, 2.0, 1.0, and 1.0 mu(B), respectively. The large spatial extensions of spin density and long-range antiferromagnetic coupling were observed in H- and F-absorbed MoS2 monolayers. Additionally, the n-type and p-type two-dimensional MoS2 semiconductors can be realized by absorbing H and N atoms, respectively.
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