First-principles study of single-molecule-structure determination of dithienoborepin isomers

Peng Shu-Ping; Huang Xu-Dong; Liu Qian; Ren Peng; Wu Dan; Fan Zhi-Qiang

doi:10.7498/aps.72.20221973

Abstract

Previous research results show that the conductance difference in molecular junction caused by quantum interference (QI) effect is an important way to identify isomers or improve the recognition sensitivity. Recently, single-molecule conductance of two fully π-conjugated dithienoborepin (DTB) isomers (DTB-A and DTB-B) with tricoordinate boron centers has been measured by using the scanning tunneling microscopy break junction technique. The result shows that QI can enhance chemical responsivity in single-molecule DTB junction. In this work, the first-principles method based on density functional theory and non-equilibrium Green's function is used to study the influence of QI effect on spin-transport property of DTB molecular junction connected to the nickel electrode, and the purpose of distinguishing DTB isomers (DTB-A and DTB-B) is realized by using amino and nitro passivation. The results show that the pristine DTB-A molecule and DTB-B molecule both have a up-spin transmission peak dominated by HOMO and a down-spin transmission peak dominated by LUMO on both sides of the Fermi level, and the energy positions and coefficients of two transmission peaks are basically the same. Therefore, the up-spin and down-spin current curves of the two junctions basically coincide, so that it is impossible to clearly distinguish the two isomers of DTB molecule simply by spin current. The QI can enhance the spin-polarized transport capability of two orbitals of amino-passivated DTB-A molecule to varying degrees but weaken the spin-polarized transport capability of two orbitals of amino-passivated DTB-B molecule. Therefore, the current of DTB-A molecular junction passivated by amino group is always higher than that of DTB-B molecular junction passivated by amino group. However, the QI can greatly enhance the spin-polarized transport capability of two orbitals of nitro-passivated DTB-B molecule but weaken the spin-polarized transport capability of two orbitals of nitro-passivated DTB-A molecule. Therefore, the current of DTB-B molecular junction passivated by nitro is always higher than that of DTB-A molecular junction passivated by nitro. Because the QI has different effects on the spin-transport capability of DTB-A and DTB-B passivated by amino or nitro group, so the two isomers of DTB molecule can be distinguished by measuring the spin current value. The above conclusions provide more theoretical guidance for the practical preparation of spin molecular junctions and the regulation of their spin-transport performance in the future.

Keywords:

Authors and contacts

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

Corresponding author: Fan Zhi-Qiang, zqfan@csust.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 12074046, 12204066), the Scientific Research Fund of Hunan Provincial Education Department, China (Grant Nos. 20C0039, 19C0027), the Young Researchers’ Cultivation Programme of Changsha University of Science & Technology, China (Grant No. 2019QJCZ022), and the Hunan Postgraduate Scientific Research and Innovation Project, China (Grant No. CXCLY2022141).

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References

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Cited By

图 1 氨基或硝基钝化前后DTB-A和DTB-B分子结示意图

Figure 1. Schematic diagrams of DTB-A and DTB-B molecular junctions before and after amino or nitro passivation.

DownLoad: Full-Size Img PowerPoint

图 2 零偏压下(a) A1和(b) B1的自旋透射谱, 蓝线和红线分别代表自旋向上和自旋向下, 费米能级在能量尺度上被设定为零

Figure 2. Spin-transmission spectra of (a) A1 and (b) B1 at zero bias, the blue line and the red line represent up-spin and down-spin, respectively. The Fermi level is set at zero in the energy scale.

DownLoad: Full-Size Img PowerPoint

图 3 A1的(a) HOMO↑对应的透射本征态和(b) LUMO↓对应的透射本征态; B1的(c) HOMO↑对应的透射本征态和(d) LUMO↓对应的透射本征态

Figure 3. The transmission eigenstates of (a) HOMO↑ and (b) LUMO↓of A1; the transmission eigenstates of (c) HOMO↑and (d) LUMO↓ of B1.

DownLoad: Full-Size Img PowerPoint

图 4 零偏压下(a) A2和(b) B2的自旋透射谱, 蓝线和红线分别代表自旋向上和自旋向下, 费米能级在能量尺度上被设定为零

Figure 4. Spin-transport spectra of (a) A2 and (b) B2 at zero bias, the blue line and the red line represent up-spin and down-spin, respectively. The Fermi level is set at zero in the energy scale.

DownLoad: Full-Size Img PowerPoint

图 5 A2的(a) HOMO↑对应的透射本征态和(b) LUMO↓对应的透射本征态; B2的(c) HOMO↑对应的透射本征态和(d) LUMO↓对应的透射本征态

Figure 5. The transmission eigenstates of (a) up-spin HOMO and (b) down-spin LUMO of A2; the transmission eigenstates of (c) up-spin HOMO and (d) down-spin LUMO of B2.

DownLoad: Full-Size Img PowerPoint

图 6 零偏压下(a) A3和(b) B3的自旋透射谱, 蓝线和红线分别代表自旋向上和自旋向下, 费米能级在能量尺度被设定为零

Figure 6. Spin-transport spectra of (a) A3 and (b) B3 at zero bias, the blue line and the red line represent up-spin and down-spin, respectively. The Fermi level is set at zero in the energy scale.

DownLoad: Full-Size Img PowerPoint

图 7 A3的(a) HOMO↑和(b) LUMO↓对应的透射本征态; B3的(c)HOMO↑和(d)LUMO↓对应的透射本征态

Figure 7. The transmission eigenstates of (a) up-spin HOMO and (b) down-spin LUMO of A3; the transmission eigenstates of (c) up-spin HOMO and (d) down-spin LUMO of B3.

DownLoad: Full-Size Img PowerPoint

图 8 零偏压下A2, B2, A3和B3在费米能级上的传输路径

Figure 8. The transmission pathways of A2, B2, A3 and B3 at Fermi level under zero bias.

DownLoad: Full-Size Img PowerPoint

图 9 (a)—(c) A1, B1, A2, B2, A3和B3分别在±1.8 V范围内的自旋电流-电压特性; (d)在同一自旋状态下, A2与B2和A3与B3随电压的变化的自旋电流之比

Figure 9. (a)–(c) Spin-resolved current-voltage characteristics of A1, B1, A2, B2, A3, and B3 in the range of ±1.8 V, respectively; (d) the variation of spin-current ratios with voltages in the same spin state of A2 to B2 and A3 to B3.

DownLoad: Full-Size Img PowerPoint

图 10 (a) A1和(b) B1在0 V, ±0.8 V 和 ±1.6 V偏压下的自旋透射谱, 蓝线和红线分别代表自旋向上和自旋向下, 黑色实线之间的区域为偏压窗口, 费米能级在能量尺度上被设定为零

Figure 10. Spin-transmission spectra of (a) A1 and (b) B1 at 0 V, ±0.8 V 和 ±1.6 V. The blue line and the red line represent up-spin and down-spin, respectively. The region between the black solid lines is the bias window. The Fermi level is set at zero in the energy scale.

DownLoad: Full-Size Img PowerPoint

图 11 (a) A2和(b) B2在0 V, ±0.8 V 和 ±1.6 V偏压下的自旋透射谱, 蓝线和红线分别代表自旋向上和自旋向下, 黑色实线之间的区域为偏压窗口, 费米能级在能量尺度上被设定为零

Figure 11. Spin-transmission spectra of (a) A2 and (b) B2 at 0 V, ±0.8 V 和 ±1.6 V. The blue line and the red line represent up-spin and down-spin, respectively. The region between the black solid lines is the bias window. The Fermi level is set at zero in the energy scale.

DownLoad: Full-Size Img PowerPoint

图 12 (a) A3和(b) B3在0 V, ±0.4 V 和 ±1.2 V偏压下的自旋透射谱, 蓝线和红线分别代表自旋向上和自旋向下, 黑色实线之间的区域为偏压窗口, 费米能级在能量尺度上被设定为零

Figure 12. Spin-transmission spectra of (a) A3 and (b) B3 at 0 V, ±0.4 V 和 ±1.2 V. The blue line and the red line represent up-spin and down-spin, respectively. The region between the black solid lines is the bias window. The Fermi level is set at zero in the energy scale.

DownLoad: Full-Size Img PowerPoint

[1]	Aviram A, Ratner M A 1974 Chem. Phys. Lett. 29 277 Google Scholar
[2]	Perrin M L, Frisenda R, Koole M, Seldenthuis J S, Gil J A C, Valkenier H, Hummelen J C, Renaud N, Grozema F C, Thijssen J M, Dulić D, van der Zant H S J 2014 Nat. Nanotechnol. 9 830 Google Scholar
[3]	Koley S, Chakrabarti S 2018 Chem. Eur. J. 24 5876 Google Scholar
[4]	Sharma P, Bernard L S, Bazigos A, Magrez A, Ionescu A M 2015 ACS Nano 9 620 Google Scholar
[5]	Kumar S, Wang Z, Davila N, Kumari N, Norris K J, Huang X, Strachan J P, Vine D, Kilcoyne A L D, Nishi Y, Williams R S 2017 Nat. Commun. 8 658 Google Scholar
[6]	Li Z L, Sun F, Bi J J, Liu R, Suo Y Q, Fu H Y, Zhang G P, Song Y Z, Wang D, Wang C K 2019 Physica E 106 270 Google Scholar
[7]	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
[8]	Komeda J, Takada K, Maeda H, Fukui N, Tsuji T, Nishihara H 2022 Chem. Eur. J. 28 e202201316 Google Scholar
[9]	Zhao J, Zeng H, Wang D, Yao G 2020 Appl. Surf. Sci. 519 146203 Google Scholar
[10]	Petersen M Å, Rasmussen B, Andersen N N, Sauer S P A, Nielsen M B, Beeren S R, Pittelkow M 2017 Chem. Eur. J. 23 17010 Google Scholar
[11]	Fan Z Q, Zhang Z H, Yang S Y 2020 Nanoscale 12 21750 Google Scholar
[12]	Jiang J, Kula M, Lu W, Luo Y 2005 Nano Lett. 5 1551 Google Scholar
[13]	Lambert C J 2015 Chem. Soc. Rev. 44 875 Google Scholar
[14]	Gehring P, Thijssen J M, van der Zant H S J 2019 Nat. Rev. Phys. 1 381 Google Scholar
[15]	Manrique D Z, Huang C, Baghernejad M, Zhao X, Al-Owaedi O A, Sadeghi H, Kaliginedi V, Hong W, Gulcur M, Wandlowski T, Bryce M R, Lambert C J 2015 Nat. Commun. 6 6389 Google Scholar
[16]	Fan Z Q, Sun W Y, Zhang Z H, Deng X Q, Tang G P, Xie H Q 2017 Carbon 122 687 Google Scholar
[17]	Li Z L, Bi J J, Liu R, Yi X H, Fu H Y, Sun F, Wei M Z, Wang C K 2017 Chin. Phys. B 26 098508 Google Scholar
[18]	Yang Y, Gantenbein M, Alqorashi A, Wei J, Sangtarash S, Hu D, Sadeghi H, Zhang R, Pi J, Chen L, Huang X, Li R, Liu J, Shi J, Hong W, Lambert C J, Bryce M R 2018 J. Phys. Chem. C 122 14965 Google Scholar
[19]	Liu X, Sangtarash S, Reber D, Zhang D, Sadeghi H, Shi J, Xiao Z Y, Hong W, Lambert C J, Liu S X 2017 Angew. Chem. 129 179 Google Scholar
[20]	Borges A, Fung E D, Ng F, Venkataraman L, Solomon G C 2016 J. Phys. Chem. Lett. 7 4825 Google Scholar
[21]	Frisenda R, Janssen V A E C, Grozema F C, van der Zant H S J, Renaud N 2016 Nat. Chem. 8 1099 Google Scholar
[22]	Liu R, Bi J J, Xie Z, Yin K, Wang D, Zhang G P, Xiang D, Wang C K, Li Z L 2018 Phys. Rev. Appl. 9 054023 Google Scholar
[23]	Zhang Y P, Chen L C, Zhang Z Q, Cao J J, Tang C, Liu J, Duan L L, Huo Y, Shao X, Hong W, Zhang H L 2018 J. Am. Chem. Soc. 140 6531 Google Scholar
[24]	Yang G, Sangtarash S, Liu Z, Li X, Sadeghi H, Tan Z, Li R, Zheng J, Dong X, Liu J, Yang Y, Shi J, Xiao Z, Zhang G, Lambert C, Hong W, Zhang D 2017 Chem. Sci. 8 7505 Google Scholar
[25]	Li Y, Buerkle M, Li G, Rostamian A, Wang H, Wang Z, Bowler D R, Miyazaki T, Xiang L, Asai Y, Zhou G, Tao N 2019 Nat. Mater. 18 357 Google Scholar
[26]	Huang B, Liu X, Yuan Y, Hong Z W, Zheng J F, Pei L Q, Shao Y, Li J F, Zhou X S, Chen J Z, Jin S, Mao B W 2018 J. Am. Chem. Soc. 140 17685 Google Scholar
[27]	Bai J, Daaoub A, Sangtarash S, Li X, Tang Y, Zou Q, Sadeghi H, Liu S, Huang X, Tan Z, Liu J, Yang Y, Shi J, Mészáros G, Chen W, Lambert C, Hong W 2019 Nat. Mater. 18 364 Google Scholar
[28]	Zheng J, Liu J, Zhuo Y, Li R, Jin X, Yang Y, Chen Z B, Shi J, Xiao Z, Hong W, Tian Z Q 2018 Chem. Sci. 9 5033 Google Scholar
[29]	Liu J, Zhao X, Al-Galiby Q, Huang X, Zheng J, Li R, Huang C, Yang Y, Shi J, Manrique D Z, Lambert C J, Bryce M R, Hong W 2017 Angew. Chem. 129 13241 Google Scholar
[30]	Cai S, Deng W, Huang F, Chen L, Tang C, He W, Long S, Li R, Tan Z, Liu J, Shi J, Liu Z, Xiao Z, Zhang D, Hong W 2019 Angew. Chem. Int. Ed. 58 3829 Google Scholar
[31]	Ozawa H, Baghernejad M, Al-Owaedi O A, Kaliginedi V, Nagashima T, Ferrer J, Wandlowski T, García-Suárez V M, Broekmann P, Lambert C J, Haga M A 2016 Chem. Eur. J. 22 12732 Google Scholar
[32]	Greenwald J E, Cameron J, Findlay N J, Fu T, Gunasekaran S, Skabara P J, Venkataraman L 2021 Nat. Nanotechnol. 16 313 Google Scholar
[33]	Trasobares J, Vuillaume D, Théron D, Clément N 2016 Nat. Commun. 7 12850 Google Scholar
[34]	Niu L L, Fu H Y, Suo Y Q, Liu R, Sun F, Wang S S, Zhang G P, Wang C K, Li Z L 2021 Phys. E 128 114542 Google Scholar
[35]	Wu D, Huang L, Jia P Z, Cao X H, Fan Z Q, Zhou W X, Chen K Q 2021 Appl. Phys. Lett. 119 063503 Google Scholar
[36]	Fan Z Q, Xie F, Jiang X W, Wei Z, Li S S 2016 Carbon 110 200 Google Scholar
[37]	Kushmerick J 2009 Nature 462 994 Google Scholar
[38]	Richter S, Mentovich E, Elnathan R 2018 Adv. Mater. 30 1706941 Google Scholar
[39]	Liu R, Han Y, Sun F, Khatri G, Kwon J, Nickle C, Wang L, Wang C K, Thompson D, Li Z L, Nijhuis C A, del Barco E 2022 Adv. Mater. 34 2202135 Google Scholar
[40]	Fan Z Q, Sun W Y, Jiang X W, Zhang Z H, Deng X Q, Tang G P, Xie H Q, Long M Q 2017 Carbon 113 18 Google Scholar
[41]	Zhou Q, Yang Y, Ni J, Li Z, Zhang Z 2010 Nano Res. 3 423 Google Scholar
[42]	Baghernejad M, Van Dyck C, Bergfield J, Levine D R, Gubicza A, Tovar J D, Calame M, Broekmann P, Hong W 2019 Chem. Eur. J. 25 15141 Google Scholar
[43]	Büttiker M, Imry Y, Landauer R, Pinhas S 1985 Phys. Rev. B 31 6207 Google Scholar
[44]	Smidstrup S, Markussen T, Vancraeyveld P, Wellendorff J, Schneider J, Gunst T, Verstichel B, Stradi D, Khomyakov P A, Vej-Hansen U G, Lee M E, Chill S T, Rasmussen F, Penazzi G, Corsetti F, Ojanperä A, Jensen K, Palsgaard M L N, Martinez U, Blom A, Brandbyge M, Stokbro K 2019 J. Phys. Condens. Matter 32 015901 Google Scholar
[45]	Pan H, Tang L M, Chen K Q 2022 Phys. Rev. B 105 064401 Google Scholar

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Vol. 72, Issue 5 - 2023-03-05

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