2021
DOI: 10.1016/j.vacuum.2021.110561
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First-principles study on the electronic properties and enhanced ferromagnetism of alkali metals adsorbed monolayer CrI3

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Cited by 11 publications
(4 citation statements)
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“…In this method, the U eff = U-J value is more significant than those of individual U and J. Regarding the V atoms, we have adopted the value U eff = 3.35 eV determined self-consistently by [39], while the values of U eff used for the TM dopants were chosen in accordance with prior publications [33,44,45]. Moreover, we have employed an energy cutoff of 550 eV for the plane-wave basis in all calculations, and we have built a 2 × 2 × 1 supercell with 15 Å of vacuum spacing along the z-direction in order to avoid interactions between adjacent layers.…”
Section: Computational Detailsmentioning
confidence: 99%
See 1 more Smart Citation
“…In this method, the U eff = U-J value is more significant than those of individual U and J. Regarding the V atoms, we have adopted the value U eff = 3.35 eV determined self-consistently by [39], while the values of U eff used for the TM dopants were chosen in accordance with prior publications [33,44,45]. Moreover, we have employed an energy cutoff of 550 eV for the plane-wave basis in all calculations, and we have built a 2 × 2 × 1 supercell with 15 Å of vacuum spacing along the z-direction in order to avoid interactions between adjacent layers.…”
Section: Computational Detailsmentioning
confidence: 99%
“…One of the members of the TM trihalides (MX 3 ) family that have revealed interesting properties is the vanadium trichloride VCl 3 monolayer, which has a Cl-V-Cl layered sandwiched structure, as illustrated inside the diamond solid line in figure 1(a), similar to its sister CrI 3 monolayer [45]. A hexagon of six nearest-neighbor Cl − ions encircles the magnetic V 3+ ions in the unit cell, and each of these ions is bonded to two V 3+ ions through edge-sharing octahedral coordination.…”
Section: Introductionmentioning
confidence: 99%
“…The CrI 3 monolayer possesses uniform I 6 hollow sites which can be occupied by external dopants. However, most dopants such as alkali metal and early-transition metal ions (M) will occupy the centre of the hollow sites and form MI 6 octahedrons, [37][38][39][40] thus the lateral centrosymmetry is preserved and there will be no spontaneous polarization. In this work, by using first-principles calculations, we predict Au dopant prefers a slightly distorted trigonal planar coordination as a result of strengthened Au-6s/I-5s and Au-6s/I-5p bonding interactions.…”
Section: Introductionmentioning
confidence: 99%
“…28 The main degradation pathway of CrI 3 is the photocatalytic substitution of iodine by water though Raman characterization. 29 The electronic properties of monolayer CrI 3 can be tuned from a semiconductor to a metal/half-metal by adsorbing atoms, [30][31][32][33] embedding atoms, 34 doping 35 or applying strain. 36 Various types of point defects in CrI 3 monolayers and bilayers have been investigated.…”
Section: Introductionmentioning
confidence: 99%