Journal
NANOSCALE
Volume 12, Issue 29, Pages 15670-15676Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0nr03340e
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Funding
- NSFC [11774173, 11574151, 11474165]
- NSF of Jiangsu Province [BK20170831]
- Outstanding Youth Fund of Nanjing Forestry University [NLJQ2015-03]
- Fundamental Research Funds for the Central Universities [30915011203, 30918011334]
- Postgraduate Research & Practice Innovation Program of Jiangsu Province [KYCX18_0407, KYCX18_0409]
- Tianjing Supercomputer Centre
- Shanghai Supercomputer Center
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Two-dimensional (2D) ferromagnetic (FM) semiconductors with a direct electronic band gap have recently drawn much attention due to their promising potential for spintronic and magneto-optical applications. However, the Curie temperature (T-C) of recently synthesized 2D FM semiconductors is too low (similar to 45 K) and a room-temperature 2D direct band gap FM semiconductor has never been reported, which hinders the development for practical magneto-optical applications. Here, we show that through isovalent alloying, one can increase theT(C)of a 2D FM semiconductor up to room temperature and simultaneously turn it from an indirect to a direct band gap semiconductor. Using the first-principles calculations, we predict that the alloyed CrMoS(2)Br(2)monolayer is a direct band gap semiconductor with aT(C)of similar to 360 K, whereas the pristine CrSBr monolayer is an indirect band gap semiconductor with aT(C)of similar to 180 K. These findings provide a promising pathway to realize 2D direct band gap FM semiconductors withT(C)above room temperature, which will greatly stimulate theoretical and experimental interest in future spintronic and magneto-optical applications.
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