Device design based on the covalent homocouplingof porphine molecules

doi:10.1088/1674-1056/abeb0c

中国物理B ›› 2021, Vol. 30 ›› Issue (9): 98504-098504.doi: 10.1088/1674-1056/abeb0c

Device design based on the covalent homocouplingof porphine molecules

Minghui Qu(曲明慧)¹, Jiayi He(贺家怡)¹, Kexin Liu(刘可心)¹, Liemao Cao(曹烈茂)^1,†, Yipeng Zhao(赵宜鹏)¹, Jing Zeng(曾晶)¹, and Guanghui Zhou(周光辉)^2,‡

1 College of Physics and Electronic Engineering, Hengyang Normal University, Hengyang 421002, China;
2 Department of Physics, Key Laboratory for Low-Dimensional Structures and Quantum Manipulation(Ministry of Education), Hunan Normal University, Changsha 410081, China

收稿日期:2021-01-03 修回日期:2021-01-27 接受日期:2021-03-02 出版日期:2021-08-19 发布日期:2021-09-06
通讯作者: Liemao Cao, Guanghui Zhou E-mail:liemao_cao@hynu.edu.cn;ghzhou@hunnu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11774085), Hunan Provincial Natural Science Foundation of China (Grant No. 2019JJ50016), and the General Project of Education Department in Hunan, China (Grant No. 19C261), and Science Foundation of Hengyang Normal University (Nos. 18D26 and 18D27).

Device design based on the covalent homocouplingof porphine molecules

Minghui Qu(曲明慧)¹, Jiayi He(贺家怡)¹, Kexin Liu(刘可心)¹, Liemao Cao(曹烈茂)^1,†, Yipeng Zhao(赵宜鹏)¹, Jing Zeng(曾晶)¹, and Guanghui Zhou(周光辉)^2,‡

1 College of Physics and Electronic Engineering, Hengyang Normal University, Hengyang 421002, China;
2 Department of Physics, Key Laboratory for Low-Dimensional Structures and Quantum Manipulation(Ministry of Education), Hunan Normal University, Changsha 410081, China

Received:2021-01-03 Revised:2021-01-27 Accepted:2021-03-02 Online:2021-08-19 Published:2021-09-06
Contact: Liemao Cao, Guanghui Zhou E-mail:liemao_cao@hynu.edu.cn;ghzhou@hunnu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11774085), Hunan Provincial Natural Science Foundation of China (Grant No. 2019JJ50016), and the General Project of Education Department in Hunan, China (Grant No. 19C261), and Science Foundation of Hengyang Normal University (Nos. 18D26 and 18D27).

摘要/Abstract

摘要： Porphine has a great potential application in molecular electronic devices. In this work, based on the density functional theory (DFT) and combining with nonequilibrium Green's function (NEGF), we study the transport properties of the molecular devices constructed by the covalent homocoupling of porphine molecules conjunction with zigzag graphene nanoribbons electrodes. We find that different couple phases bring remarkable differences in the transport properties. Different coupling phases have different application prospects. We analyze and discuss the differences in transport properties through the molecular energy spectrum, electrostatic difference potential, local density of states (LDOS), and transmission pathway. The results are of great significance for the design of porphine molecular devices in the future.

关键词: transport properties, molecular electronic devices, nonequilibrium Green's functions

Abstract: Porphine has a great potential application in molecular electronic devices. In this work, based on the density functional theory (DFT) and combining with nonequilibrium Green's function (NEGF), we study the transport properties of the molecular devices constructed by the covalent homocoupling of porphine molecules conjunction with zigzag graphene nanoribbons electrodes. We find that different couple phases bring remarkable differences in the transport properties. Different coupling phases have different application prospects. We analyze and discuss the differences in transport properties through the molecular energy spectrum, electrostatic difference potential, local density of states (LDOS), and transmission pathway. The results are of great significance for the design of porphine molecular devices in the future.

Key words: transport properties, molecular electronic devices, nonequilibrium Green's functions

中图分类号: (Molecular electronic devices)

85.65.+h

73.40.-c (Electronic transport in interface structures) 73.63.-b (Electronic transport in nanoscale materials and structures)

Minghui Qu(曲明慧), Jiayi He(贺家怡), Kexin Liu(刘可心), Liemao Cao(曹烈茂), Yipeng Zhao(赵宜鹏), Jing Zeng(曾晶), and Guanghui Zhou(周光辉). Device design based on the covalent homocouplingof porphine molecules[J]. 中国物理B, 2021, 30(9): 98504-098504.

参考文献

[1] Fu B, Mosquera M A, Schatz G C, Ratner M A and Hsu L Y 2018 Nano Lett. 18 5015
[2] Caneva S, Gehring P, García-Suárez V M, García-Fuente A, Stefani D, Olavarria-Contreras I J, Ferrer J, Dekker C and Zant H S J V D 2018 Nat. Nanotechnol. 13 1126
[3] Zhang L, Bagrets A, Xenioti D, Korytár R, Schackert M, Miyamachi T, Schramm F, Fuhr O, Chandrasekar R, Alouani M, Ruben M, Wulfhekel W and Evers F 2015 Phys. Rev. B 91 195424
[4] Cao L, Li X, Liu G, Liu Z and Zhou G 2017 Org. Electron. 48 357
[5] Liu X, Yang J, Zhai X, Yang H, Zhang Y, Zhou L, Wang J, Ge G and Wang G 2020 Phys. Chem. Chem. Phys. 22 6755
[6] Fan Z Q, Sun W Y, Zhang Z H, Deng X Q, Tang G P and Xie H Q 2017 Carbon 122 687
[7] Cao L, Li X, Liu G, Liu Z and Zhou G 2017 Chem. Phys. 488 17
[8] Quek S Y, Kamenetska M, Steigerwald M L, Choi H J, Louie S G, Hybertsen M S, Neaton J B and Venkataraman L 2009 Nat. Nanotechnol. 4 230
[9] Fan Z Q, Sun W Y, Jiang X W, Zhang Z H, Deng X Q, Tang G P, Xie H Q and Long M Q 2017 Carbon 113 18
[10] Zhang A, Cao L, Liu G, Liu Z, Liao W and Zhou G 2019 J. Magn. Magn. Mater. 471 555
[11] Liu Y, Li B, Chen S, Jiang X and Chen K 2017 Appl. Phys. Lett. 111 133107
[12] Zeng J and Chen K 2014 Appl. Phys. Lett. 104 033104
[13] Wu D, Cao X, Jia P, Zeng Y, Feng Y, Tang L, Zhou W and Chen K 2020 Sci. China-Phys. Mech. Astron. 63 276811
[14] 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 and Hong W 2019 Nat. Mater. 18 364
[15] Meng F, Hervault Y M, Shao Q, Hu B, Norel L, Rigaut S and Chen X 2014 Nat. Commun. 5 3032
[16] Frisenda R, Harzmann G D, Gil J A C, Thijssen J M, Mayor M and van der Zant H S J 2016 Nano Lett. 16 4733
[17] Harzmann G D, Frisenda R, van der Zant H S J and Mayor M 2015 Angew. Chem. Int. Ed. 54 13425
[18] Zeng J, Chen K Q, and Long M Q 2016 Org. Electron. 35 12
[19] Nguyen T Q, Escaño M C S, Shimoji N, Nakanishi H and Kasai H 2008 Phys. Rev. B 77 195307
[20] He Y, Zhang J and Zhao J 2014 J. Phys. Chem. C 118 18325
[21] Cho H S, Jeong D H, Cho S, Kim D, Matsuzaki Y, K Tanaka, Tsuda A and Osuka A 2002 J. Am. Chem. Soc. 124 14642
[22] Mandal B, Sarkar S and Sarkar P 2015 J. Phys. Chem. C 119 3400
[23] B Li, Zheng C, Liu H, Zhu J, Zhang H, Gao D and Huang W 2016 ACS Appl. Mater. Interfaces 8 27438
[24] Lindsey J S and Bocian D F 2011 Acc. Chem. Res. 44 638
[25] Chen Z, P Gao, Wang W, Klyatskaya S, Zhao-Karger Z, Wang D, Fuhr C K, Fichtner M and Ruben M 2019 ChemSusChem 12 3737
[26] Zhou Q, Yamada A, Feng Q, Hoskins A, Dunietz B D and Lewis K M 2017 ACS Appl. Mater. Interfaces 9 15901
[27] Esposito T, Dinolfo P H and Lewis K M 2018 Org. Electon. 63 58
[28] Abbassi M, Zwick P, Rates A, Stefani D, Prescimone A, Mayor M, van der Zant H S J and Dulić D 2019 Chem. Sci. 10 8299
[29] Xia Y, Shuai L, Wang Y, Ma Y, Han L, Qiu M, Zhang Z and Leung M K H 2020 Phys. Chem. Chem. Phys. 22 4080
[30] Jurow M, Schuckman A E, Batteas J D and Drain C M 2010 Coord. Chem. Rev. 254 2297
[31] Garg M, Naik T R, Pathak R, Rao V R, Liao C H, Li K H, Sun H, Li X and Singh R 2018 J. Appl. Phys. 124 195702
[32] Kole A and Ang D S 2018 AIP Advances 8 085009
[33] Nozaki D, Lokamani, Santana-Bonilla A, Dianat A, Gutierrez R and Cuniberti G 2015 J. Phys. Chem. Lett. 6 3950
[34] Li J, Li T, Duan Y and Li H 2020 Mater. Des. 189 108487
[35] Yao Y, E Ashalley, Niu X, Dai L, Yu P, Chen W, Qin Z, Zhang L and Wang Z 2019 Appl. Phys. Lett. 114 073101
[36] He Y, Garnica M, Bischoff F, Ducke J, Bocquet M L, Batzill M, Auwäeter W and Barth J V 2017 Nat. Chem. 9 33
[37] Zeng J, Chen K Q and Tong Y X 2018 Carbon 127 611
[38] Seufert K, McBride F, Jaekel S, Wit B, Haq S, Steiner A, Poli P, Persson M, Raval R and Grill L 2019 J. Phys. Chem. C 123 16690
[39] Taylor J, Guo H and Wang J 2001 Phys. Rev. B 63 245407
[40] Brandbyge M, Mozos J L, Ordejón P, Taylor J and Stokbro K 2002 Phys. Rev. B 65 165401
[41] Soler J M, Artacho E, Gale J D, García A, Unquera J, Ordejón P and Sanchez-Portal D 2002 J. Phys.: Condens. Matter 14 2745
[42] Büttiker M, Imry Y, Landauer R and Pinhas S 1985 Phys. Rev. B 31 6207
[43] Wang B G, Wang J and Guo H 2001 J. Phys. Soc. Jpn. 70 2645
[44] Cao L, Li X, Jia C, Liu G, Liu Z and Zhou G 2018 Carbon 127 519
[45] Solomon G C, Herrmann C, T Hansen, Mujica V and Ratner M A 2010 Nat. Chem. 2 223

Device design based on the covalent homocouplingof porphine molecules

Device design based on the covalent homocouplingof porphine molecules

RichHTML

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Liping Zhang(张丽萍), Zuyu Xu(徐祖雨), Xiaojie Li(黎晓杰), Xu Zhang(张旭), Mingyang Qin(秦明阳), Ruozhou Zhang(张若舟), Juan Xu(徐娟), Wenxin Cheng(程文欣), Jie Yuan(袁洁), Huabing Wang(王华兵), Alejandro V. Silhanek, Beiyi Zhu(朱北沂), Jun Miao(苗君), and Kui Jin(金魁). Cascade excitation of vortex motion and reentrant superconductivity in flexible Nb thin films[J]. 中国物理B, 2023, 32(4): 47302-047302.
[2]	Yun-Qi Zhao(赵蕴琦), Heng Zhang(张衡), Xiang-Bin Cai(蔡祥滨), Wei Guo(郭维), Dian-Xiang Ji(季殿祥), Ting-Ting Zhang(张婷婷), Zheng-Bin Gu(顾正彬), Jian Zhou(周健), Ye Zhu(朱叶), and Yue-Feng Nie(聂越峰). Epitaxial growth and transport properties of compressively-strained Ba₂IrO₄ films[J]. 中国物理B, 2021, 30(8): 87401-087401.
[3]	Sheng-Hui Zhao(赵生辉), Wang-Hao Tian(田王昊), Xue-Lian Liang(梁雪连), Ze He(何泽), Pei Wang(王培), Lu Ji(季鲁), Ming He(何明), and Hua-Bing Wang(王华兵). Transport properties of Tl₂Ba₂CaCu₂O₈ microbridges on a low-angle step substrate[J]. 中国物理B, 2021, 30(6): 60308-060308.
[4]	伍义远, 朱雪良, 杨恒玉, 王志光, 李玉红, 王保田. First principles calculations on the thermoelectric properties of bulk Au₂S with ultra-low lattice thermal conductivity[J]. 中国物理B, 2020, 29(8): 87202-087202.
[5]	曾晶, 陈克求, 周艳红. Exploring how hydrogen at gold-sulfur interface affects spin transport in single-molecule junction[J]. 中国物理B, 2020, 29(8): 88503-088503.
[6]	吴德胜, 钱玉婷, 刘子懿, 吴伟, 李延杰, 那世航, 邵钰婷, 郑萍, 李岗, 程金光, 翁红明, 雒建林. Single crystal growth, structural and transport properties of bad metal RhSb₂[J]. 中国物理B, 2020, 29(3): 37101-037101.
[7]	李亚林, 龚裴, 房晓勇. Comparative study on transport properties of N-, P-, and As-doped SiC nanowires: Calculated based on first principles[J]. 中国物理B, 2020, 29(3): 37304-037304.
[8]	朱珊娜, 史刚, 赵鹏, 孟德超, 梁根豪, 翟晓芳, 陆亚林, 李永庆, 陈岚, 吴克辉. Growth and transport properties of topological insulator Bi₂Se₃ thin film on a ferromagnetic insulating substrate[J]. 中国物理B, 2018, 27(7): 76801-076801.
[9]	庞正鹏, 王欣, 陈健, 杨盼, 张洋, 田永辉, 杨建红. Non-monotonic dependence of current upon i-width in silicon p-i-n diodes[J]. 中国物理B, 2018, 27(6): 66106-066106.
[10]	张旦, 白洪昌, 李志亮, 王江龙, 傅广生, 王淑芳. Multinary diamond-like chalcogenides for promising thermoelectric application[J]. 中国物理B, 2018, 27(4): 47206-047206.
[11]	唐语, 李德聪, 陈钟, 邓书平, 孙璐琪, 刘文婷, 申兰先, 邓书康. Excellent thermal stability and thermoelectric properties of Pnma-phase SnSe in middle temperature aerobic environment[J]. 中国物理B, 2018, 27(11): 118105-118105.
[12]	王振华, 高翾, 张志东. Transport properties of doped Bi₂Se₃ and Bi₂Te₃ topological insulators and heterostructures[J]. 中国物理B, 2018, 27(10): 107901-107901.
[13]	胡廷静, 崔晓岩, 王婧姝, 张俊凯, 李雪飞, 杨景海, 高春晓. Transport properties of mixing conduction in CaF₂ nanocrystals under high pressure[J]. 中国物理B, 2018, 27(1): 16401-016401.
[14]	马志远, 李莹, 宋贤江, 杨致, 徐利春, 刘瑞萍, 刘旭光, 胡殿印. Spin-filter effect and spin-polarized optoelectronic properties in annulene-based molecular spintronic devices[J]. 中国物理B, 2017, 26(6): 67201-067201.
[15]	崔晓岩, 胡廷静, 王婧姝, 张俊凯, 李雪飞, 杨景海, 高春晓. High pressure electrical transport behavior in SrF₂ nanoplates[J]. 中国物理B, 2017, 26(4): 46401-046401.