Enhancing Ferromagnetism and Tuning Electronic Properties of CrI3 Monolayers by Adsorption of Transition-Metal Atoms

Qiang Yang, Xiaohui Hu*, Xiaodong Shen, Arkady V. Krasheninnikov, Zhongfang Chen, Litao Sun

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review


Among first experimentally discovered two-dimensional (2D) ferromagnetic materials, chromium triiodide (CrI3) monolayers have attracted particular attention due to their potential applications in electronics and spintronics. However, the Curie temperature Tc of the CrI3 monolayer is below room temperature, which greatly limits practical development of the devices. Herein, using density functional theory calculation, we explore how the electronic and magnetic properties of CrI3 monolayers change upon adsorption of 3d transition-metal (TM) atoms (from Sc to Zn). Our results indicate that the electronic properties of the TM-CrI3 system can be tuned from semiconductor to metal/half-metal/spin gapless semiconductor depending on the choice of the adsorbed TM atoms. Moreover, the adsorption can improve the ferromagnetic stability of CrI3 monolayers by increasing both magnetic moments and Tc. Notably, Tc of CrI3 with Sc and V adatoms can be increased by nearly a factor of 3. We suggest postsynthesis doping of 2D CrI3 by deposition of TM atoms as a new route toward potential applications of TM-CrI3 systems in nanoelectronic and spintronic devices.

Original languageEnglish
Pages (from-to)21593-21601
Number of pages9
JournalACS Applied Materials and Interfaces
Issue number18
Early online date2021
Publication statusPublished - 12 May 2021
MoE publication typeA1 Journal article-refereed


  • CrImonolayer
  • electronic properties
  • ferromagnetism
  • magnetic properties
  • transition-metal adsorption


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