First principles study of electrical and magnetic properties of two-dimensional ferromagnetic semiconductors CrI<sub>3</sub> adsorbed by atoms

Qin Wen-Jing; Xu Bo; Sun Bao-Zhen; Liu Gang

doi:10.7498/aps.70.20210090

Abstract

Recent experimental discovery of intrinsic ferromagnetism (FM) in chromium triiodide (CrI₃) monolayer opens a new way to low-dimensional spintronics. Two-dimensional (2D) CrI₃ monolayer is of great significance for its magnetic and electronic properties. Generally, surface atomic adsorption is an effective way to modify the physical properties of layered magnetic materials. Here in this work, we use the first-principles method based on density functional theory (DFT) to systematically study the electronic structure and magnetic properties of 2D CrI₃ monolayers that have adsorbed other metal atoms (specifically, alkali (alkaline earth) metal (Li, K and Mg), transition metal (Ti, V, Mn, Fe, Co and Ni) and non-metal (N, P, O and S) atoms). Our results show that the metal atoms tend to be adsorbed in the center of the ring formed by the six I atoms and stay at the same height as Cr atoms, while the positions of the optimized non-metal atoms are in the ring formed by the six I atoms and depend on the type of the atoms. The adsorption of atoms (except for Ti and Mn atoms) does not change the intrinsic ferromagnetic semiconducting properties of CrI₃ monolayer. The CrI₃ monolayers with Ti or Mn adsorption are antiferromagnetic semiconductors. Moreover, we find that the adsorption of different atoms regulates the local magnetic moments of Cr atoms. The adsorption of metal atoms increases the local magnetic moments of Cr atoms, but not exceeding 4μ_B. However, the adsorption of non-metallic atoms makes the local magnetic moments of Cr atoms diversified. The adsorption of O and N atoms retain the local magnetic moment of Cr atoms, while the adsorption of P and S atoms increase the local magnetic moment. By combining the projected density of states, we analyze in detail the local magnetic moments of Cr atoms. The increase of the local magnetic moments of Cr atoms is directly related to the charges transferring. Our results provide new ideas for regulating the performance of the magnetism of 2D intrinsic ferromagnetic semiconductor CrI₃, which will have potential applications in the spintronics in the future.

Keywords:

atomic adsorption /
first principles /
two-dimensional CrI₃ monolayer /
electronic structures and magnetic properties

Authors and contacts

1.
College of Physics and Communication Electronics, Laboratory of Computational Materials Physics, Jiangxi Normal University, Nanchang 330022, China
2.
College of Physics and Communication Electronics, Institute of Condensed Matter, Jiangxi Normal University, Nanchang 330022, China

Corresponding author: Xu Bo, bxu4@mail.ustc.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 12064015) and the Open Foundation of 21C Innovation Laboratory, Contemporary Amperex Technology Ltd, China (Grant No. 21C-OP-202005)

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References

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Cited By

图 1 (a) CrI₃单层的原子结构俯视图(3个不同的吸附位用黑色的虚线圆圈表示); (b) CrI₃单层的原子结构侧视图(上图中红色球为3个不同的吸附位, 下图中红色球为原子在吸附位3处吸附后的原子优化位置); (c) 四种不同的磁构型结构

Figure 1. (a) Top view of atomic structure diagram of CrI₃ monolayer (three different adsorption sites are represented by black dashed circle); (b) side view of atomic structure diagram of CrI₃ monolayer (three different adsorption sites are shown with red balls in the top picture, and the optimized site of adsorption atom is shown with red ball in the bottom picture); (c) four different magnetic configurations.

DownLoad: Full-Size Img PowerPoint

图 2 完美CrI₃单层的 (a) 能态密度(红色实线表示Cr-d轨道的分波态密度, 蓝色实线表示I-p轨道的分波态密度)和 (b) 能带结构(红色实线表示上自旋电子的能带, 蓝色虚线表示下自旋电子的能带)

Figure 2. (a) Energy density of states (red solid line for Cr-d projected density of states, blue solid line for I-p projected density of states) and (b) band structure (red solid line for spin up, blue dashed line for spin down) of perfect CrI₃ monolayer.

DownLoad: Full-Size Img PowerPoint

图 3 碱(土)金属原子吸附的CrI₃单层的能带结构(红色实线表示上自旋电子的能带, 蓝色虚线表示下自旋电子的能带)

Figure 3. Band structure of the CrI₃ monolayer adsorbed by alkali (alkali earth) metal atoms (red solid line for spin up, blue dashed line for spin down).

DownLoad: Full-Size Img PowerPoint

图 4 碱(土)金属原子吸附的CrI₃单层中Cr原子的分波态密度

Figure 4. Projected density of states (PDOS) of Cr atoms in CrI₃ monolayer adsorbed by alkali (alkali earth) metal atoms.

DownLoad: Full-Size Img PowerPoint

图 5 过渡金属原子吸附的CrI₃单层的能带结构(红色实线表示上自旋电子的能带, 蓝色虚线表示下自旋电子的能带)

Figure 5. Band structure of the CrI₃ monolayer adsorbed by alkali (alkali earth) metal atoms (red solid line for spin up, blue dashed line for spin down).

DownLoad: Full-Size Img PowerPoint

图 6 过渡金属原子吸附的CrI₃单层中Cr原子的分波态密度

Figure 6. Projected density of states (PDOS) of Cr atoms in CrI₃ monolayer adsorbed by transition metal atoms.

DownLoad: Full-Size Img PowerPoint

图 7 非金属原子吸附的CrI₃单层的能带结构(红色实线表示上自旋电子的能带, 蓝色虚线表示下自旋电子的能带)

Figure 7. Band structure of the CrI₃ monolayer adsorbed by non-metal atoms (red solid line for spin up, blue dashed line for spin down).

DownLoad: Full-Size Img PowerPoint

图 8 非金属原子吸附的CrI₃单层中Cr原子的分波态密度

Figure 8. Projected density of states (PDOS) of Cr atoms in CrI₃ monolayer adsorbed by non-metal atoms.

DownLoad: Full-Size Img PowerPoint

表 1 各种原子位于不同吸附位的CrI₃单层优化后的体系能量(E )

Table 1. Energies (E ) of the optimized CrI₃ monolayer with various atoms adsorbed at different sites.

原子	E_位置1/eV	E_位置2/eV	E_位置3/eV
Li	–32.147	–31.308	–32.152
K	–31.411	–30.634	–31.430
Mg	–32.156	–31.267	–32.173
Ti	—	–35.245	–35.472
V	–35.293	–34.067	–36.513
Mn	–36.923	–35.369	–36.937
Fe	–31.450	–33.560	–34.959
Co	–30.225	–31.895	–33.242
Ni	–29.182	–30.606	–31.603
N	–31.274	–32.801	–33.337
P	–31.362	–31.664	–31.798
O	–32.233	–33.183	–33.240
S	–30.657	–30.155	–30.887

DownLoad: CSV

表 2 碱(土)金属原子吸附后的CrI₃单层的能量(E )和Cr原子的局域磁矩(M_Cr)

Table 2. Energy (E ) and local magnetic moments (M_Cr) of CrI₃ monolayer adsorbed by alkali (alkaline earth) metal atoms.

原子	E/meV		M_Cr/μ_B
原子	铁磁	反铁磁	M_Cr/μ_B
Li	0	59	(4, 3)
K	0	52	(4, 3)
Mg	0	6	(4, 4)

DownLoad: CSV

表 3 过渡金属原子吸附后的CrI₃单层的能量(E )和Cr原子的局域磁矩(M_Cr)

Table 3. Energy (E ) and local magnetic moments (M_Cr) of CrI₃ monolayer adsorbed by transition metal atoms.

原子	E/meV				M_Cr/μ_B
原子	Type Ⅰ	Type Ⅱ	Type Ⅲ	Type Ⅳ	M_Cr/μ_B
Ti	570	0	12	0	(4, –4)
V	0	22	30	22	(4, 4)
Mn	37	0	38	0	(4, –4)
Fe	40	14	0	14	(4, 4)
Co	41	40	0	35	(4, 4)
Ni	67	38	0	38	(4, 4)

DownLoad: CSV

表 4 非金属原子吸附后的CrI₃单层的能量(E )和Cr原子的局域磁矩(M_Cr)

Table 4. Energy (E ) and local magnetic moments (M_Cr) of CrI₃ monolayer adsorbed by non-metal atoms.

原子	E/meV				M_Cr/μ_B
原子	Type Ⅰ	Type Ⅱ	Type Ⅲ	Type Ⅳ	M_Cr/μ_B
N	0	63	37	63	(3, 3)
P	0	29	—	—	(4.5, 4.5)
O	0	89	—	—	(3, 3)
S	210	71	0	71	(4, 4)

DownLoad: CSV

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[6]	Dong L, Kumar H, Anasori B, Gogotsi Y, Shenoy V B 2017 J. Phys. Chem. Lett. 8 422 Google Scholar
[7]	Ma X C, Wu X, Wang H D, Wang Y C 2018 J. Mater. Chem. A 6 2295 Google Scholar
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[23]	Fu Y K, Sun Y, Luo X 2019 J. Appl. Phys. 125 053901 Google Scholar
[24]	Wang H B, Fan F R, Zhu S S, Wu H 2016 Europhys. Lett. 114 47001 Google Scholar
[25]	McGuire M A, Dixit H, Cooper V R, Sales B C 2015 Chem. Mater. 27 612 Google Scholar
[26]	Webster L, Liang L, Yan J A 2018 Phys. Chem. Chem. Phys. 20 23546 Google Scholar
[27]	Larson D T, Kaxiras E 2018 Phys. Rev. B 98 085406 Google Scholar
[28]	Shcherbakov D, Stepanov P, Weber D, Wang Y, Hu J, Zhu Y, Watanabe K, Taniguchi T, Mao Z, Windl W, Goldberger J, Bockrath M, Lau C N 2018 Nano Lett. 18 4214 Google Scholar
[29]	Chen L B, Chung J H, Gao B, Chen T, Stone M B, Kolesnikov A I, Huang Q Z, Dai P C 2018 Phys. Rev. X 8 041028 Google Scholar
[30]	Zeng Y, Wang L, Li S, He C, Zhong D, Yao D X 2019 J. Phys. Codens. Mat. 31 395502 Google Scholar
[31]	Zhou Y G, Wang Z G, Yang P, Zu X T, Yang L, Sun X, Gao F 2012 ACS Nano 6 9727 Google Scholar
[32]	Zhu S Z, Li T 2016 Phys. Rev. B 93 115401 Google Scholar
[33]	吴木生, 徐波, 刘刚, 欧阳楚英 2012 物理学报 61 227102 Google Scholar Wu M S, Xu B, Liu G, Ouyang C Y 2012 Acta Phys. Sin. 61 227102 Google Scholar
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[35]	Osada M, Yoguchi S, Itose M, Li B W, Ebina Y, Fukuda K, Kotani Y, Ono K, Ueda S, Sasaki T 2014 Nanoscale 6 14227 Google Scholar
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[37]	Du A J, Chen Y, Zhu Z H, Amal R, Lu G Q, Smith S C 2009 J. Am. Chem. Soc. 131 17354 Google Scholar
[38]	黄炳铨, 周铁戈, 吴道雄, 张召富, 李百奎 2019 物理学报 68 246301 Google Scholar Huang B Q, Zhou T G, Wu D X, Zhang Z F, Li B K 2019 Acta Phys. Sin. 68 246301 Google Scholar
[39]	Kan E, Li M, Hu S, Xiao C, Xiang H, Deng K 2013 J. Phys. Chem. Lett. 4 1120 Google Scholar
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[41]	Allen M J, Tung V C, Kaner R B 2010 J. Am. Chem. Soc. 110 132 Google Scholar
[42]	Lee K W, Lee C E 2012 Adv. Mater. 24 2019 Google Scholar
[43]	栾晓玮, 孙建平, 王凡嵩, 韦慧兰, 胡艺凡 2019 物理学报 68 026802 Google Scholar Luan X W, Sun J P, Wang F S, Wei H L, Hu Y F 2019 Acta Phys. Sin. 68 026802 Google Scholar
[44]	杨光敏, 梁志聪, 黄海华 2017 物理学报 66 057301 Google Scholar Yang G M, Liang Z C, Huang H H 2017 Acta Phys. Sin. 66 057301 Google Scholar
[45]	Zheng F W, Zhao J Z, Liu Z, Li M L, Zhou M, Zhang S B, Zhang P 2018 Nanoscale 10 14298 Google Scholar
[46]	Gao Y, Wang J, Li Z P, Yang J J, Xia M R, Hao X F, Xu Y H, Gao F M 2019 Phys. Status. Solidi-R. 13 1800410 Google Scholar
[47]	Qin W J, Xu B, Liao S S, Liu G, Sun B Z, Wu M S 2020 Solid State Commun. 321 114037 Google Scholar
[48]	Liu J, Shi M C, Lu J W, Anantram M P 2018 Phys. Rev. B 97 054416 Google Scholar
[49]	Guo Y L, Yuan S J, Wang B, Shi L, Wang J L 2018 J. Mater. Chem. C 6 5716 Google Scholar
[50]	Kresse G, Furthmuller J 1996 Phys. Rev. B 54 11169 Google Scholar
[51]	Kresse G, Hafner J 1994 Phys. Rev. B: Condens. Matter 49 14251 Google Scholar
[52]	Kresse G, Furthmiiller J 1996 Science 6 15
[53]	Blochl P E 1994 Phys. Rev. B: Condens. Matter 50 17953 Google Scholar
[54]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[55]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[56]	Perdew J P, Ernzerhof M, Burke K 1996 J. Chem. Phys. 105 9982 Google Scholar
[57]	Liechtenstein A I, Anisimov V V, Zaanen J 1995 Phys. Rev. B: Condens. Matter 52 R5467 Google Scholar
[58]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188 Google Scholar
[59]	Goodenough J B 1958 J. Phys. Chem. Solids 6 287 Google Scholar
[60]	Anderson P W 1959 Phys. Rev. 115 2 Google Scholar

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Vol. 70, Issue 11 - 2021-06-05

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First principles study of electrical and magnetic properties of two-dimensional ferromagnetic semiconductors CrI₃ adsorbed by atoms

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First principles study of electrical and magnetic properties of two-dimensional ferromagnetic semiconductors CrI3 adsorbed by atoms

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Corresponding author: Xu Bo, bxu4@mail.ustc.edu.cn

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First principles study of electrical and magnetic properties of two-dimensional ferromagnetic semiconductors CrI₃ adsorbed by atoms