Strain-tunable magnetic and electronic properties of monolayer CrI₃

Abstract

Two-dimensional CrI3 has attracted much attention as it is reported to be a ferromagnetic semiconductor with the Curie temperature around 45K.By performing first-principles calculations, we find that the magnetic ground state of CrI 3 is variable under biaxial strain. Our theoretical investigations show that the ground state of monolayer CrI3 is ferromagnetic under compression, but becomes antiferromagnetic under tension. Particularly, the transition occurs under a feasible in-plane strain around 1.8%. Accompanied by the transition of the magnetic ground state, it undergoes a transition from magnetic-metal to half-metal to halfsemiconductor to spin-relevant semiconductor when strain varies from -15% to 10%. We attribute these transitions to the variation of the dorbitals of Cr atoms and the p-orbitals of I atoms. Generally, we report a series of magnetic and electronic phase transition in strained CrI 3 , which will help both theoretical and experimental researchers for further understanding of the tunable electronic and magnetic properties of CrI 3 and their analogous.

Tunable electronic and magnetic properties of monolayer and bilayer Janus Cr2Cl3I3: a first-principles study

“…We first optimize the geometry of ML Janus Cr 2 Cl 3 I 3 as shown in Fig. 1a-c. Two methods (global optimization and calculation of energy vs. lattice) are used to calculate the lattice of Cr 2 Cl 3 I 3 , and the optimized equilibrium lattice parameter is a = b = 6.626 Å (the two methods give the same result), which is smaller than CrI 3 (7.008 Å) 36,40,71 but larger than CrCl 3 (6.056 Å). 40 The vertical distance between Cr and I and Cr and Cl is 1.603 and 1.284 Å, respectively, as shown in Fig.…”

“…À8%). The corresponding T C is40.8, 39.4, 38.2, 36.It originates from the adopted the hybrid functional-HSE06, instead of PBE or PBE+U 71. As the compressive strain continues to increase, the corresponding gap is increased to 1.550 eV (À9%), 1.601 eV (À10%) and 1.520 eV (À11%).…”

Orbitally-resolved ferromagnetism of monolayer CrI3

“…On the theory side, a large number of studies was devoted to a microscopic analysis of magnetism in 2D CrI 3 and its analogues [17][18][19][20][21][22][23][24]. Most of them were based on first-principles calculations (density functional theory and beyond) with direct mapping on the Heisenberg model.…”

Interface depended electronic and magnetic properties of vertical CrI3/WSe2 heterostructures

“…16,18 The magnetism arises from the partially lled d orbitals of the Cr 3+ ion, and the magnetocrystalline anisotropy favours an out-plane spin orientation. 12 It has been demonstrated that the magnetic properties of CrI 3 can be controlled by strain, [19][20][21][22][23] electric elds 24-28 and magnetic elds. 21,29 To combine the advantages of two different 2D materials, stacking them into a heterostructure has been proven to be an effective way.…”