Design and transport properties of multifunctional spintronic devices based on zigzag SiC nanoribbon via edge asymmetric dual-hydrogenation

ZHOU Wen; PENG Shuping; DENG Shuling; WU Dan; FAN Zhiqiang; ZHANG Xiaojiao

doi:10.7498/aps.74.20250553

Abstract

In this paper, the first-principles method based on density functional theory and non-equilibrium Green’s function is used to design and investigate the transport properties of multifunctional spintronic devices based on zigzag SiC nanoribbon via edge asymmetric dual-hydrogenation. The zigzag SiC nanoribbons via edge asymmetric dual-hydrogenation are selected as electrodes, and SiC atomic single chains are connected to the above, upper-middle, lower-middle, and below the positions of the electrodes to form four molecular devices: M1, M2, M3 and M4. In this study, it is found that the maximum spin current value of the device in the P-magnetic configuration decreases sequentially with the connection position transitioning from top to bottom. The spin-down current-voltage curves of M1, M2, and M4 exhibit significant spin rectification effects, with maximum rectification ratios of 9.8×10⁵, 5.2×10⁵, and 6.7×10⁴, respectively. The spin-up current-voltage curve of M3 shows the best rectification effect, with a maximum rectification ratio of 6.9×10⁶. More importantly, the spin-up current-voltage curve of M3 exhibits a unique negative differential resistance effect in the negative voltage range. In the AP magnetic configuration, the spin-up currents of the four devices are very weak throughout the bias region and hardly changes with the increase of voltage. Although there are differences in the spin-down current between the four devices within the positive and negative bias ranges, they are not significant, thus failing to demonstrate excellent rectification effects. In addition, M2 exhibits perfect spin filtering effect in the negative voltage range in both P and AP magnetic configurations, with a spin filtering efficiency close to 100%. This work integrates spin rectification and spin filtering, as well as spin rectification and negative differential resistance, into a single molecular device, achieving the theoretical design of a composite spin device with two functions. The research results provide an important solution for practically preparing and controlling zigzag SiC nanoribbon spin devices in the future.

Keywords:

Authors and contacts

1.
School of Physics and Electronic Science, Changsha University of Science and Technology, Changsha 410114, China
2.
School of Microelectronics and Physics, Hunan University of Technology and Business, Changsha 410205, China

Corresponding author: FAN Zhiqiang, zqfan@csust.edu.cn ; ZHANG Xiaojiao, xjzhang@hutb.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 12074046) and the Postgraduate Scientific Research and Innovation Program of Hunan Province, China (Grant No. LXBZZ2024222).

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References

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Cited By

图 1 锯齿型SiC纳米带(a)下边界Si原子或(b)上边界C原子被双氢原子钝化的结构与自旋能带图; (c) SiC单链连接非对称双氢钝化锯齿型SiC纳米带上方、中上、中下和下方位置的分子器件模型, 阴影区域的L, R分别为器件的左右电极, 箭头分别表示P和AP磁构型的自旋方向

Figure 1. Structure and spin band diagram of zigzag SiC nanoribbon with (a) lower boundary Si atoms or (b) upper boundary C atoms passivated by dihydrogen atoms; (c) device model of SiC single chain connected asymmetric dihydrogen passivated zigzag SiC nanoribbon at the upper, middle upper, middle lower and lower positions; L and R in the shaded area are the left and right electrodes of the device, and the arrows indicate the spin direction of P and AP magnetic configurations, respectively.

DownLoad: Full-Size Img PowerPoint

图 2 4种分子器件在P磁构型的零偏压自旋输运谱和最大输运峰所处能量位置的输运本征态. Isovalue取固定值为0.2　(a) M1; (b) M2; (c) M3; (d) M4

Figure 2. The zero-bias spin-resolved transmission spectra of four types of molecular devices and the transmission eigenstates at the energy position of the maximum transmission peak in P magnetic configuration. Isovalue is fixed on 0.2: (a) M1; (b) M2; (c) M3; (d) M4.

DownLoad: Full-Size Img PowerPoint

图 3 4种分子器件在P磁构型的电流-电压曲线　(a) M1; (b) M2; (c) M3; (d) M4

Figure 3. Current-voltage characteristics of four types of molecular devices in P-magnetic configuration: (a) M1; (b) M2; (c) M3; (d) M4.

DownLoad: Full-Size Img PowerPoint

图 4 P磁构型下在–0. 5—0.5 V偏压范围的输运谱等高线图　(a) M1自旋向下; (b) M2自旋向下; (c) M3自旋向上; (d) M4自旋向下

Figure 4. Contour maps of the transmission spectra in the bias voltage range of –0.5 V to 0.5 V for in P magnetic configuration: (a) M1 spin-down; (b) M2 spin-down; (c) M3 spin-up; (d) M4 spin-down.

DownLoad: Full-Size Img PowerPoint

图 5 4种器件在AP磁构型的零偏压自旋输运谱和最大输运峰所处能量位置的输运本征态. Isovalue取固定值为0.2　(a) M1; (b) M2; (c) M3; (d) M4

Figure 5. The zero-bias spin-resolved transmission spectra of four types of devices and the transmission eigenstates at the energy position of the maximum transmission peak in AP magnetic configuration. Isovalue is fixed on 0.2: (a) M1; (b) M2; (c) M3; (d) M4.

DownLoad: Full-Size Img PowerPoint

图 6 4种器件在P磁构型的电流-电压特性　(a) M1; (b) M2; (c) M3; (d) M4

Figure 6. Current-voltage characteristics of four types of devices in AP-magnetic configuration: (a) M1; (b) M2; (c) M3; (d) M4.

DownLoad: Full-Size Img PowerPoint

图 7 4种器件在P磁构型的整流比

Figure 7. Rectification ratios (R_R) of four typs of devices in P-magnetic configuration.

DownLoad: Full-Size Img PowerPoint

[1]	Allen M J, Tung V C, Kaner R B 2010 Chem. Rev. 110 132 Google Scholar
[2]	Novoselov K S, Geim A K, Morozov S V, Jiang D E, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A 2004 Science 306 666 Google Scholar
[3]	Ruiz-Puigdollers A, Gamallo P 2017 Carbon 114 301 Google Scholar
[4]	Novoselov K S, Geim A K, Morozov S V, Jiang D, Katsnelson M I, Grigorieva I V, Dubonos S V, Firsov A A 2005 Nature 438 197 Google Scholar
[5]	Son Y W, Cohen M L, Louie S G 2006 Phys. Rev. Lett. 97 216803 Google Scholar
[6]	Barone V, Hod O, Scuseria G E 2006 Nano Lett. 6 2748 Google Scholar
[7]	Li X L, Wang X R, Zhang L, Lee S, Dai H J 2008 Science 319 1229 Google Scholar
[8]	Berger C, Song Z M, Li X B, Wu X S, Brown N, Naud C, Mayou D, Li T, Hass J, Marchenkov A N 2006 Science 312 1191 Google Scholar
[9]	Lee C, Wei X, Kysar J W, Hone J 2008 Science 321 385 Google Scholar
[10]	Fan Z Q, Zhang Z H, Deng X Q, Tang G P, Yang C H, Sun L, Zhu H L 2016 Carbon 98 179 Google Scholar
[11]	邢海英, 张子涵, 吴文静, 郭志英, 茹金豆 2023 物理学报 72 038502 Google Scholar Xing H Y, Zhang Z H, Wu W J, Guo Z Y, Ru J D 2023 Acta Phys. Sin. 72 038502 Google Scholar
[12]	Liu Q, Li J J, Wu D, Deng X Q, Zhang Z H, Fan Z Q, Chen K Q 2021 Phys. Rev. B 104 045412 Google Scholar
[13]	Yuan L, Nerngchamnong N, Cao L, Hamoudi H, Del Barco E, Roemer M, Sriramula R K, Thompson D, Nijhuis C A 2015 Nat. Commun. 6 6324 Google Scholar
[14]	Koga T, Nitta J, Takayanagi H, Datta S 2002 Phys. Rev. Lett. 88 126601 Google Scholar
[15]	Zhang K B, Tan S H, Peng X F, Long M Q 2024 Chin. Phys. Lett. 41 097301 Google Scholar
[16]	Gould C, Rüster C, Jungwirth T, Girgis E, Schott G, Giraud R, Brunner K, Schmidt G, Molenkamp L 2004 Phys. Rev. Lett. 93 117203 Google Scholar
[17]	Sharma M, Wang S X, Nickel J H 1999 Phys. Rev. Lett. 82 616 Google Scholar
[18]	Guan J, Chen W, Li Y F, Yu G T, Shi Z M, Huang X R, Sun C C, Chen Z F 2013 Adv. Funct. Mater. 23 1507 Google Scholar
[19]	Zhao J, Zeng H, Wang D, Yao G 2020 Appl. Sur. Sci. 519 146203 Google Scholar
[20]	Son Y W, Cohen M L, Louie S G 2006 Nature 444 347 Google Scholar
[21]	Song Y, Wang C K, Chen G, Zhang G P 2021 Phys. Chem. Chem. Phys. 23 18760 Google Scholar
[22]	Wu M, Wu X, Zeng X C 2010 J. Phys. Chem. C 114 3937 Google Scholar
[23]	Kan E J, Li Z, Yang J, Hou J 2007 Appl. Phys. Lett. 91 243116 Google Scholar
[24]	Rezapour M R, Yun J, Lee G, Kim K S 2016 JPCL 7 5049
[25]	González-Herrero H, Gómez-Rodríguez J M, Mallet P, Moaied M, Palacios J J, Salgado C, Ugeda M M, Veuillen J Y, Yndurain F, Brihuega I 2016 Science 352 437 Google Scholar
[26]	Lopez-Urias F, Terrones M, Terrones H 2015 Carbon 84 317 Google Scholar
[27]	Tang M, Yuan Z, Sun J, Sun X, He Y, Zhou X 2023 Modell. Simul. Mater. Sci. Eng. 32 015008
[28]	Lou P, Lee J Y 2009 J. Phys. Chem. C 113 12637 Google Scholar
[29]	李佳锦, 刘乾, 伍丹, 邓小清, 张振华, 范志强 2022 物理学报 71 078501 Google Scholar Li J J, Liu Q, Wu D, Deng X Q, Zhang Z H, Fan Z Q 2022 Acta Phys. Sin. 71 078501 Google Scholar
[30]	Zeng J, Zhou Y H 2020 Physica E 118 113861 Google Scholar
[31]	Sprinkle M, Ruan M, Hu Y, Hankinson J, Rubio-Roy M, Zhang B, Wu X, Berger C, De Heer W A 2010 Nat. Nanotechnol. 5 727 Google Scholar
[32]	李晓波, 刘帅奇, 黄演, 马玉, 丁文策 2025 物理学报 74 057101 Google Scholar Li X B, Liu S Q, Huang Y, Ma Y, Ding W C 2025 Acta Phys. Sin. 74 057101 Google Scholar
[33]	Elasser A, Chow T P 2002 Proc. IEEE 90 969 Google Scholar
[34]	Narushima T, Goto T, Hirai T, Iguchi Y 1997 Mater. Trans. JIM 38 821 Google Scholar
[35]	Shi Z, Zhang Z, Kutana A, Yakobson B I 2015 ACS Nano 9 9802 Google Scholar
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[39]	Bekaroglu E, Topsakal M, Cahangirov S, Ciraci S 2010 Phys. Rev. B 81 075433 Google Scholar
[40]	Deng S L, Zhou W, Liu Q, Wu D, Fan Z Q, Xie F 2024 Physica B 695 416586 Google Scholar
[41]	Ding Y, Wang Y L 2012 Appl. Phys. Lett. 101 013102 Google Scholar
[42]	Cui X Q, Liu Q, Fan Z Q, Zhang Z H 2020 Org. Electron. 84 105808 Google Scholar
[43]	Cui X Q, Li J J, Liu Q, Wu D, Xie H Q, Fan Z Q, Zhang Z H 2022 Physica E 138 115098 Google Scholar
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[46]	Büttiker M, Imry Y, Landauer R, Pinhas S 1985 Phys. Rev. B 31 6207 Google Scholar

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