Journal
ACS APPLIED MATERIALS & INTERFACES
Volume 11, Issue 20, Pages 18858-18864Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsami.9b04843
Keywords
valley splitting; CrI3; transition metal dichalcogenide; point defect; ferromagnetism
Funding
- National Natural Science Foundation of China [61575094, 21673118, 91833302]
- Qing Lan Project
- Jiangsu Specially-Appointed Professor programme
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Recently, single-layer CrI3, a member of the chromium trihalides CrX3 (where X = Cl, Br, or I), has been exfoliated and experimentally demonstrated as an atomically thin material suitable for two-dimensional spintronics. Valley splitting due to the magnetic proximity effect has been demonstrated in a WSe2/CrI3 van der Waals heterojunction. However, the understanding of the mechanisms behind the favorable performance of CrI3 is still limited. Here, we systematically study the carrier mobility and the intrinsic point defects in CrX3 and assess their influence on valley splitting in WSe2/CrI3 by first-principles calculations. The flat-band nature induces extremely large carrier mass and ultralow carrier mobility. In addition, intrinsic point defects-localized states in the middle of the band gap-show deep transition energy levels and act as carrier recombination centers, further lowering the carrier mobility. Moreover, vacancies in CrI3 can enhance ferromagnetism and valley splitting in a WSe2/CrI3 heterojunction, proving that chromium trihalides are excellent ferromagnetic insulators for spintronic and valleytronic applications.
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