Structure stability, magneto-electronic properties, and modulation effects of Fe<sub>3</sub>GeTe<sub>2</sub> nanoribbons

Han Jia-Ning; Fan Zhi-Qiang; Zhang Zhen-Hua

doi:10.7498/aps.68.20191103

Abstract

Fe₃GeTe₂ monolayer is one of the currently fabricated 2-dimensional (2D) ferromagnetic materials. Based on the first principle of density functional theory, we here study the structural stability and magneto-electronic properties of nanoribbons NR(n) obtained by cutting 2D Fe₃GeTe₂. The calculated binding energy and molecular dynamics simulation results identify that nanoribbons are rather stable. The large magnetic moment and magnetized energy prove the extremely high magnetism stability for NR(n). Moreover, with the increase of the width, the magnetic moment of the nanoribbons generally increases, and gradually tends to a stable value. In particular, the nanoribbons possess a high spin polarization efficiency at the Fermi level (SP_F). For example, the SPF for NR(5) is up to 100%. With the width variation of the nanoribbons, the SP_F has a significant odd-even oscillating effect, that is, the spin-polarization of the odd nanoribbons is higher than that of the adjacent even nanoribbons, especially when the width is in the range of n ≤ 12. This means that the α-spin and β-spin are quite different in the density of states at the Fermi level when the width is odd or even. This may be caused by the difference of the quantum confinement effect for the odd or even nanoribbons, respectively. Meanwhile, when the width of the nanoribbons is wide enough, the odd-even oscillation effect of the spin polarizability is stabilized in a relatively small range, and the nanoribbons finally tend to be 2D Fe₃GeTe₂ monolayer. The nanoribbons have an obvious advantage on SP_F over the 2D Fe₃GeTe₂ monolayer. In addition, the calculation of the strain effect demonstrates that the strain can flexibly tune the SP_F varying from approximately zero to 85.6%, and the SP_F reaches a maximum of 85.6% at a stretch of 4%, which is a fairly high value; then reaches a minimum at a stretch of 8%, almost being zero, which means that a mechanical switch can be designed to control the low-bias spin transition, allowing it work between high spin polarization and spin unpolarization.

Keywords:

Authors and contacts

Hunan Provincial Key Laboratory of Flexible Electronic Materials Genome Engineering, Changsha University of Science and Technology, Changsha 410114, China

Corresponding author: Zhang Zhen-Hua, zhzhang@csust.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 61771076, 11674039)

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References

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[2]	Novoselov K S, Jiang D, Schedin F, Booth T J, Khotkevich V V, Morozov S V, Geim A K 2005 Proc. Natl. Acad. Sci. USA 102 10451 Google Scholar
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[6]	Cahangirov S, Topsakal M, Aktürk E, Sahin H, Ciraci S 2009 Phys. Rev. Lett. 102 236804 Google Scholar
[7]	Tang P, Chen P, Cao W, Huang H, Cahangirov S, Xian L, Rubio A 2014 Phys. Rev. B 90 121408 Google Scholar
[8]	Latzke D W, Zhang W, Suslu A, Chang T R, Lin H, Jeng H T, Lanzara A 2015 Phys. Rev. B 91 235202 Google Scholar
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Cited By

图 1 (a) 2D FGT单层原子结构的顶视图和边视图, 阴影部分表示所剪裁的纳米带NR(n); (b)宽度n = 9时的FGT纳米带, 黑色虚线框代表纳米带的一个单胞

Figure 1. (a) Top and side view of atomic structure for 2D FGT monolayer, the shaded region indicates the cutting nanoribbon NR(n); (b) the FGT nanoribbon with width n = 9, and the black dashed-line box represents the unit cell of NR(9).

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图 2 退火模拟前后的FGT纳米带的结构图　(a) NR(4); (b) NR(5); (c) NR(6); (d) NR(8); (e) NR(9)

Figure 2. The ribbon structures before and after annealing simulation: (a) NR(4); (b) NR(5); (c) NR(7); (d) NR(8); (e) NR(9).

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图 3 自旋极化电荷密度　(a) NR(4), (b) NR(5), (c) NR(6), (d) NR(8)和(e) NR(9), 等值面值取为0.01|e|Å^–3

Figure 3. The spin-polarized charge density: (a) NR(4), (b) NR(5), (c) NR(6), (d) NR(8), and (e) NR(9), the isosurface value is set as 0.01|e|Å^–3.

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图 4 投影能带结构　(a) NR(4), (b) NR(5), (c) NR(6), (d) NR(8)和(e) NR(9); (f)不同宽度NR(n)的磁性原子的平均磁矩, 其中n为FGT纳米带的宽度

Figure 4. The projected band structure for (a) NR(4), (b) NR(5), (c) NR(6), (d) NR(8), and (e) NR(9), respectively; (f) magnetic moment per magnetic atom for NR(n) versus ribbon widths, where n represents the width of the FGT nanoribbons.

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图 5 不同FGT纳米带的总态密度(DOS)、投影态密度(PDOS)以及费米能级上的自旋极化率　(a) NR(4), (b) NR(5), (c) NR(6), (d) NR(8) 和 (e) NR(9); (f) 不同宽度纳米带NR(n)的在费米能级上自旋极化率SP_F, 其中n为FGT纳米带的宽度

Figure 5. The DOS and PDOS for (a) NR(4), (b) NR(5), (c) NR(6), (d) NR(8), and (e) NR(9); (f) the spin polarity efficiency at the Fermi level (SP_F) for ribbons with various different widths NR(n), where n represents the width of the FGT nanoribbons.

DownLoad: Full-Size Img PowerPoint

图 6 应变效应　(a) 对NR(9)施加拉伸应力的模型图, 仅铁磁基态下被考虑; (b)施加不同应变时的态密度(DOS)变化情况; (c)费米能级上的自旋极化率SP_F 随应变的变化; (d)磁矩(M)和磁化能(E_M)随应变的变化

Figure 6. Strain effects: (a) The schematic for NR(9) applied by stretching strain, only the FM ground state is taken into account; (b) the DOS versus strains; (c) the spin polarity efficiency at the Fermi level SP_F versus strains; (d) the magnetic moment (M) and magnetize energy (E_M) versus strains.

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表 1 FGT纳米带的结合E_b(单位: eV/atom), 磁化能E_M (单位: meV/atom)和费米能级上的自旋极化率SP_F(%), MM 和HM分别表示磁金属和半金属

Table 1. The binding energy E_b (in eV/atom), magnetic energy E_M (in meV /atom), and spin polarized efficiency SP_F(%) for FGT nanoribbons, MM and HM represent the magnetic metal and half-metal, respectively.

Structure NR(4) NR(5) NR(6) NR(8) NR(9)

E_b –4.472 –4.545 –4.590 –4.648 –4.665
E_M 132.958 135.814 186.930 130.815 129.212
SP_F 29.570 100 55.918 11.573 66.823
Magnetic phase MM HM MM MM MM

DownLoad: CSV

[1]	Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva1 I V, Firsov A A 2004 Science 306 666 Google Scholar
[2]	Novoselov K S, Jiang D, Schedin F, Booth T J, Khotkevich V V, Morozov S V, Geim A K 2005 Proc. Natl. Acad. Sci. USA 102 10451 Google Scholar
[3]	Zhang M, Wang X X, Cao W Q, Yuan J, Cao M S 2019 Adv. Opt. Mater. 7 1900689 Google Scholar
[4]	Zeng Y, Wu D, Cao X, Zhou W, Tang L, Chen K 2019 Adv. Funct. Mater. 531 1800390 Google Scholar
[5]	Cao M S, Wang X X, Zhang M, Shu J C, Cao W Q, Yang H J, Fang X Y, Yuan J 2019 Adv. Funct. Mater. 29 1807398 Google Scholar
[6]	Cahangirov S, Topsakal M, Aktürk E, Sahin H, Ciraci S 2009 Phys. Rev. Lett. 102 236804 Google Scholar
[7]	Tang P, Chen P, Cao W, Huang H, Cahangirov S, Xian L, Rubio A 2014 Phys. Rev. B 90 121408 Google Scholar
[8]	Latzke D W, Zhang W, Suslu A, Chang T R, Lin H, Jeng H T, Lanzara A 2015 Phys. Rev. B 91 235202 Google Scholar
[9]	Xiao D, Liu G B, Feng W, Xu X, Yao W 2012 Phys. Rev. Lett. 108 196802 Google Scholar
[10]	Kuang W, Hu R, Fan Z, Zhang Z 2019 Nanotechnology 30 145201 Google Scholar
[11]	Blase X, Rubio A, Louie S G, Cohen M L 1995 Phys. Rev. B 51 6868
[12]	Zhang S, Yan Z, Li Y, Chen Z, Zeng H 2015 Angew. Chem. Int. Ed. 54 3112 Google Scholar
[13]	Zhang S, Xie M, Li F, Yan Z, Li Y, Kan E, Zeng H 2016 Angew. Chem. Int. Ed. 55 1666 Google Scholar
[14]	Efetov D K, Wang L, Handschin C, Efetov K B, Shuang J, Cava R, Kim P 2016 Nature Phys. 12 328 Google Scholar
[15]	Yokoya T, Kiss T, Chainani A, Shin S, Nohara M, Takagi H 2001 Science 294 2518 Google Scholar
[16]	Hsu F C, Luo J Y, Yeh K W, Chen T K, Huang T W, Wu P M, Wu M K 2008 Proc. Natl. Acad. Sci. USA 105 14262 Google Scholar
[17]	Peng R, Xu H C, Tan S Y, Cao H Y, Xia M, Shen X P, Xie B P 2014 Nat. Commun. 5 5044 Google Scholar
[18]	Wang Q Y, Li Z, Zhang W H, Zhang Z C, Zhang J S, Ding H, Ou Y B, Deng B, Chang K 2012 Chin. Phys. Lett. 29 037402 Google Scholar
[19]	Deiseroth H J, Aleksandrov K, Reiner C, Kienle L, Kremer R K 2006 Eur. J. Inorg. Chem. 2006 1561 Google Scholar
[20]	Liu S, Yuan X, Zou Y, Sheng Y, Huang C, Zhang E, Zou J 2017 npj 2D Mater. Appl. 1 30 Google Scholar
[21]	Zhuang H L, Xie Y, Kent P R C, Ganesh P, 2015 Phys. Rev. B 92 035407 Google Scholar
[22]	Siberchicot B, Jobic S, Carteaux V, Gressier P, Ouvrard G 1996 J. Phys. Chem. 100 5863 Google Scholar
[23]	Gong C 2017 Nature 546 265 Google Scholar
[24]	Deiseroth H J, Aleksandrov K, Reiner C, Kienle L, Kremer R K 2006 Chem. Inform. 37 1561
[25]	Zhuang H L, Kent P R C, Hennig R G 2016 Phys. Rev. B 93 134407 Google Scholar
[26]	Deng Y, Yu Y, Song Y, Zhang J, Wang N Z, Sun Z, Wang J 2018 Nature 563 94 Google Scholar
[27]	Chen B, Yang J H, Wang H D, Imai M, Ohta H, Michiola C, Fang M 2013 J. Phys. Soc. Jpn. 82 124711 Google Scholar
[28]	Fei Z, Huang B, Malinowski P, Wang W, Song T, Sanchez J, Wu W 2018 Nature Mater. 17 778 Google Scholar
[29]	Wang Y, Xian C, Wang J, Liu B, Ling L, Zhang L, Xiong Y 2017 Phys. Rev. B 96 134428 Google Scholar
[30]	Zhang Y, Lu H, Zhu X, Tan S, Feng W, Liu Q, Xie D 2018 Sci. Adv. 4 6791 Google Scholar
[31]	Gan Y, Sun L, Banhart F 2008 Small 4 587 Google Scholar
[32]	Son Y W, Cohen M L, Louie S G 2006 Phys Rev. Lett 97 216803 Google Scholar
[33]	Botello-Méndez A R, López-Urías F, Terrones M, Terrones H 2008 Nano Lett. 8 1562 Google Scholar
[34]	Zhang R Y, Zheng J M, Jiang Z Y 2018 Chin. Phys. Lett. 35 017302 Google Scholar
[35]	Han X, Morgan Stewart H, Shevlin S A, Catlow C R A Guo Z X 2014 Nano Lett. 14 4607 Google Scholar
[36]	Brandbyge M, Mozos J L, Ordejón P, Taylor J, Stokbro K 2002 Phys. Rev. B 65 165401 Google Scholar
[37]	Zhu Z, Zhang Z H, Wang D, Deng X Q, Fan Z Q, Tang G P 2015 J. Mater. Chem. C 3 9657 Google Scholar
[38]	Wu D, Cao X, Chen S, Tang L, Feng Y, Chen K, Zhou W 2019 J. Mater. Chem. A 7 19037 Google Scholar
[39]	Zhang H L, Sun L, Han J N 2017 Acta Phys. Sin. 66 246101
[40]	Liu J, Hu R, Fan Z Q, Zhang Z H 2017 物理学报 66 246101 Google Scholar Liu J, Hu R, Fan Z Q, Zhang Z H 2017 Acta Phys. Sin. 66 246101 Google Scholar
[41]	Hashmi A, Hong J 2017 物理学报 66 238501 Google Scholar Hashmi A, Hong J 2017 J. Phys. Chem. C 66 238501 Google Scholar
[42]	Hu R, Li Y H, Zhang Z H, Fan Z Q, Sun L 2019 J. Mater. Chem. C 7 7745

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Structure stability, magneto-electronic properties, and modulation effects of Fe₃GeTe₂ nanoribbons

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Corresponding author: Zhang Zhen-Hua, zhzhang@csust.edu.cn

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Structure	NR(4)	NR(5)	NR(6)	NR(8)	NR(9)
E_b	–4.472	–4.545	–4.590	–4.648	–4.665
E_M	132.958	135.814	186.930	130.815	129.212
SP_F	29.570	100	55.918	11.573	66.823
Magnetic phase	MM	HM	MM	MM	MM

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Structure stability, magneto-electronic properties, and modulation effects of Fe3GeTe2 nanoribbons

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Corresponding author: Zhang Zhen-Hua, zhzhang@csust.edu.cn

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Structure stability, magneto-electronic properties, and modulation effects of Fe₃GeTe₂ nanoribbons