Journal
ACS APPLIED ELECTRONIC MATERIALS
Volume 2, Issue 12, Pages 3853-3858Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsaelm.0c00686
Keywords
two dimensional; FM semiconductors; high Curie temperatures; direct band gaps; high mobility
Funding
- National Natural Science Foundation of China (NSFC) [11974160, 11674148, 11334003, 11847301]
- Guangdong Natural Science Funds for Distinguished Young Scholars [2017B030306008]
- Fundamental Research Funds for the Central Universities [2018CDXYVVU0025]
- Center for Computational Science and Engineering at Southern University of Science and Technology
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Two-dimensional (2D) intrinsic ferromagnetic semiconductors (FMSs) received huge attention due to their fascinating electron charge and spin properties, which are promising candidates for spintronic devices. In this work, we propose a class of monolayer FMS in alkali-based chromium chalcogenides (XCrY2, X = Li and Na; Y = S, Se, and Te). The proposed monolayer XCrY2 is expected to be exfoliated from their corresponding bulk counterparts, which are confirmed by first-principles calculations. Our calculations indicate that these monolayer FMS shows the ferromagnetic ground states possessing the high Curie temperatures using the Ising and Heisenberg models. The hybrid functional calculations show that LiCrSe2, NaCrSe2, and NaCrTe2 have desirable direct band gaps. In addition, it is found that the spin-orbit (SOC) effect can tremendously change the effective mass of the holes, resulting in higher hole mobility (up to 3 x 10(3) cm(2) v(-1) s(-1)). Our study provides a feasible way to realize 2D intrinsic FMS.
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