Citation: CHEN Xi, ZHANG Shengli. Modulation of Molecular Sensing Properties of Graphdiyne Based on 3d Impurities[J]. Acta Physico-Chimica Sinica, ;2018, 34(9): 1061-1073. doi: 10.3866/PKU.WHXB201801311 shu

Modulation of Molecular Sensing Properties of Graphdiyne Based on 3d Impurities

CHEN Xi ¹ ,
ZHANG Shengli ^2,3,,

1.
Department of Applied Physics, School of Physics and Optoelectronic Engineering, Xidian University, Xi'an 710071, P.R.China
2.
Department of Applied Physics, School of Science, Xi'An Jiaotong University, Xi'an 710049, P.R.China
3.
MOE Key Laboratory for Non-equilibrium Synthesis and Modulation of Condensed Matter, Xi'an Jiaotong University, Xi'an 710049, P.R.China

Corresponding author: ZHANG Shengli, zhangsl@mail.xjtu.edu.cn
Received Date: 7 December 2017
Revised Date: 24 January 2018
Accepted Date: 25 January 2018
Available Online: 1 October 2018
Fund Project: The project was supported by the National Natural Science Foundation of China (11774280)the National Natural Science Foundation of China 11774280

In recent years, the successful preparation of single-layer graphene, MoS₂, and other two-dimensional materials has started a new era of two-dimensional materials.The potential applications of two-dimensional materials in emerging electronics have drawn widespread attention.Two-dimensional carbon materials, with their unique properties, have become the research hotspot of condensed matter physics, nanoelectronics, and biological medicine.The remarkable success in preparing graphene provides additional possibilities for developing sensitive biodevices and medicine systems.However, graphene is gapless and thus is unsuitable for building nanoelectronic devices or biosensors due to the too low on/off current ratio.More than 20 years ago, graphyne and its family (viz.graphdiyne, graphyne-3, etc.), as hypothetical C allotropes, were theoretically predicted to be semiconductors with a layered structure.Recently, graphdiyne was successfully synthesized on the surface of copper via a cross-coupling reaction using hexaethynylbenzene.Graphdiyne, as a new two-dimensional carbon material with semiconductor properties and a unique porous structure, is more advantageous than graphene for nanoelectronic and biosensing applications.As the first discovered semiconducting two-dimensional carbon material, with independent intellectual property rights in China, graphdiyne has great research significance.Compared with graphene, graphdiyne has a unique structure with larger pores composed of high π-conjugated acetylenic bonds, which may facilitate strong adsorption to biomolecules.Therefore, further research is needed to reveal how the physical properties of graphdiyne can be modulated effectively to meet the requirements of practical applications.The interaction between biological molecules and materials is an important subject of research in condensed matter physics and materials science.Detailed understanding of the interactions between graphdiyne and small molecules may facilitate the development of advanced biological applications such as biosensors for the detection of biomolecules and living cells, drug delivery systems, and cell imaging technologies.In sensitive analysis, the ultimate goal is to achieve reliable detection of trace amounts of molecules.In this work, first-principles calculations were employed to investigate the electronic structure of graphdiyne nanoribbons and the adsorption of graphdiyne to small molecules.To improve the chemical response of graphdiyne to single molecules, we considered modifying graphdiyne by doping 3d transition metal atoms.We chose Sc and Ti, which have the largest adsorption energies on graphdiyne, and studied the room-temperature stabilities of Sc-and Ti-doped graphdiyne and the possibility of using Sc-and Ti-doped graphdiyne as materials for molecular sensing.Finally, we investigated the interaction between graphdiyne and amino acid molecules and discovered that the dispersion force plays a large role in the interaction.The influence of amino acids on the electronic transport properties of graphdiyne was also studied, and the potential applications of graphdiyne to biosensors were investigated.
- Graphdiyne,
- Two-dimensional material,
- Electronic transport,
- Nanodevice
1. [1]
  Gu, Z. B.; Ji, G. H.; Lu, M. H. J. Nanjing Tech. Univ. (Natural Science Edition) 2010, 32, 105. doi: 10.3969/j.issn.1671-7627.2010.03.021
2. [2]
  Li, X. W.; Wang, Q.; Jena, P. J. Phys. Chem. C 2011, 115, 19621.doi: 10.1021/jp206667r doi: 10.1021/jp201062m
3. [3]
  Li, X. W.; Wang, Q.; Jena, P. J. Phys. Chem. C 2011, 115, 19621. doi: 10.1021/jp206667r doi: 10.1021/jp206667r
4. [4]
  Kang, J.; Li, J. B.; Wu, F. M. J. Phys. Chem. C 2011, 115, 20466. doi: 10.1021/jp206751m doi: 10.1021/jp206751m
5. [5]
  Sun, H. H.; Li, H. J.; Shen, X. T. J. Inorg. Mater. 2011, 26, 669. doi: 10.3724/sp.j.1077.2011.10918 doi: 10.3724/sp.j.1077.2011.10918
6. [6]
  Han, L. J.; Li, T. H.; Liu, J. J. New Carbon Mater. 2004, 19, 97. doi: 10.3321/j.issn:1007-8827.2004.02.004 doi: 10.3321/j.issn:1007-8827.2004.02.004
7. [7]
  Novoselov, K. S.; Jiang, D.; Schedin, F.; Booth, T. J.; Khotkevich, V. V.; Morozov, S. V.; Geim, A. K. Proc. Natl. Acad. Sci. U. S. A. 2005, 102, 10452. doi: 10.1073/pnas.0502848102 doi: 10.1073/pnas.0502848102
8. [8]
  Geim, A. K.; Novoselov, K. S. Nat. Mat. 2007, 6, 183. doi: 10.1038/nmat1849 doi: 10.1038/nmat1849
9. [9]
  Geim, A. K.; MacDonald, A. H. Phys. Today 2007, 60, 35. doi: 10.1063/1.2774096 doi: 10.1063/1.2774096
10. [10]
  Zhang, Y. B.; Tan, Y. W.; Stormer, H. L.; Kim, P. Nature 2005, 438, 201.doi: 10.1038/nature04235 doi: 10.1038/nature04235
11. [11]
  Williams, J. R.; DiCarlo, L.; Marcus, C. M. Science 2007, 317, 638. doi: 10.1126/science.1144657 doi: 10.1126/science.1144657
12. [12]
  Baughman, R. H.; Eckhardt, H.; Kertesz, M. J. Chem. Phys. 1987, 87, 6687. doi: 10.1063/1.453405 doi: 10.1063/1.453405
13. [13]
  Narita, N.; Nagai, S.; Suzuki, S.; Nakao, K. Phys. Rev. B 2000, 62, 11146. doi: 10.1103/PhysRevB.62.11146 doi: 10.1103/PhysRevB.62.11146
14. [14]
  Li, G.; Li, Y.; Liu, H.; Guo ,Y.; Lia, Y.; Zhua, D. Chem. Commun. 2010, 46, 3256. doi: 10.1039/b922733d doi: 10.1039/b922733d
15. [15]
  Jia, Z.; Li, Y.; Zuo, Z.; Liu, H.; Huang, C.; Li, Y. Acc. Chem. Res. 2017, 50, 2470. doi: 10.1021/acs.accounts.7b00205 doi: 10.1021/acs.accounts.7b00205
16. [16]
  Li, Y.; Xu, L.; Liu, H.; Li, Y. Chem. Soc. Rev. 2014, 43, 2572. doi: 10.1039/c3cs60388a doi: 10.1039/c3cs60388a
17. [17]
  Ivanovskii, A. L. Prog. Solid State Chem. 2013, 41, 1. doi: 10.1016/j.progsolidstchem.2012.12.001 doi: 10.1016/j.progsolidstchem.2012.12.001
18. [18]
  Li, M.; Wang, Z. K.; Kang, T.; Yang, Y.; Gao, X.; Hsu, C. S.; Li, Y.; Liao, L. S. Nano Energy 2018, 43, 47. doi: 10.1016/j.nanoen.2017.11.008 doi: 10.1016/j.nanoen.2017.11.008
19. [19]
  Kuang, C.; Tang, G.; Jiu, T.; Yang, H.; Liu, H.; Li, B.; Luo, W.; Li, X.; Zhang, W.; Lu, F.; et al. Nano Lett. 2015, 15, 2756. doi: 10.1021/acs.nanolett.5b00787 doi: 10.1021/acs.nanolett.5b00787
20. [20]
  Xiao, J.; Shi, J.; Liu, H.; Xu, Y.; Lv, S.; Luo, Y.; Li, D.; Meng, Q.; Li, Y. Adv. Energy Mat. 2015, 5, 1401943. doi: 10.1002/aenm.201401943 doi: 10.1002/aenm.201401943
21. [21]
  Hansma, P. K.; Elings, V. B.; Marti, O.; Bracker, C. E. Science 1988, 242, 209. doi: 10.1126/science.3051380 doi: 10.1126/science.3051380
22. [22]
  Magde, D.; Webb, W. W.; Elson, E. Phys. Rev. Lett. 1972, 29, 705. doi: 10.1103/PhysRevLett.29.705 doi: 10.1103/PhysRevLett.29.705
23. [23]
  Hla, S. W.; Rieder, K. H. Annu. Rev. Phys. Chem. 2003, 54, 307. doi: 10.1146/annurev.physchem.54.011002.103852 doi: 10.1146/annurev.physchem.54.011002.103852
24. [24]
  Deniz, A. A.; Laurence, T. A.; Dahan, M.; Chemla, D. S.; Schultz, P. G.; Weiss, S. Annu. Rev. Phys. Chem. 2001, 52, 233. doi: 10.1146/annurev.physchem.52.1.233 doi: 10.1146/annurev.physchem.52.1.233
25. [25]
  Kim, H. D.; Nienhaus, G. U.; Ha, T.; Orr, J. W.; Williamson, J. R.; Chu, S. Proc. Natl. Acad. Sci. U. S. A. 2002, 99, 4284. doi: 10.1073/pnas.032077799 doi: 10.1073/pnas.032077799
26. [26]
  Xie, X. S.; Trautman, J. K. Annu. Rev. Phys. Chem. 1998, 49, 441. doi: 10.1146/annurev.physchem.49.1.441 doi: 10.1146/annurev.physchem.49.1.441
27. [27]
  Walter, N. G.; Huang, C. Y.; Manzo, A. J.; Sobhy, M. A. Nat. Methods 2008, 5, 475. doi: 10.1038/nmeth.1215 doi: 10.1038/nmeth.1215
28. [28]
  Schedin, F.; Geim, A. K.; Morozov, S. V.; Hill, E. W.; Blake, P.; Katsnelson, M. I.; Novoselov, K. S. Nat. Mater. 2007, 6, 652. doi: 10.1038/nmat1967 doi: 10.1038/nmat1967
29. [29]
  Sun, J.; Muruganathan, M.; Mizuta, H. Sci. Adv. 2016, 2, e1501518. doi: 10.1126/sciadv.1501518 doi: 10.1126/sciadv.1501518
30. [30]
  Yavari, F.; Castillo, E.; Gullapalli, H.; Ajayan, P. M.; Koratkar, N. Appl. Phys. Lett. 2012, 100, 203120. doi: 10.1063/1.4720074 doi: 10.1063/1.4720074
31. [31]
  Rumyantsev, S.; Liu, G. X.; Potyrailo, R. A.; Balandin, A. A.; Shur, M. S. IEEE Sens. J. 2013, 13, 2818. doi: 10.1109/JSEN.2013.2251627 doi: 10.1109/JSEN.2013.2251627
32. [32]
  Crick, C. R.; Sze, J. Y. Y.; Rosillo-Lopez, M.; Salzmann, C. G.; Edel, J. B. ACS Appl. Mater. Interfaces 2015, 7, 18188. doi: 10.1021/acsami.5b06212 doi: 10.1021/acsami.5b06212
33. [33]
  Ding, J.; Qiao, Z.; Feng, W.; Yao, Y.; Niu, Q. Phys. Rev. B 2011, 84, 195444. doi: 10.1103/PhysRevB.84.195444 doi: 10.1103/PhysRevB.84.195444
34. [34]
  Li, K.; Li, Y.; Tang, H.; Jiao, M.; Wang, Y.; Wu, Z. RSC Adv. 2015, 5, 16394. doi: 10.1039/C4RA15937C doi: 10.1039/C4RA15937C
35. [35]
  Soler, J. M.; Artacho, E.; Gale, J. D.; García, A.; Junquera, J.; Ordejón, P.; Sánchez-Portal, D. J. Phys.: Condens. Matter 2002, 14, 2745. doi: 10.1088/0953-8984/14/11/302 doi: 10.1088/0953-8984/14/11/302
36. [36]
  Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865. doi: 10.1103/PhysRevLett.77.3865 doi: 10.1103/PhysRevLett.77.3865
37. [37]
  Grimme, S. J. Comp. Chem. 2006, 27, 1787. doi: 10.1002/jcc.20495 doi: 10.1002/jcc.20495
38. [38]
  Troullier, N.; Martins, J. L. Phys. Rev. B 1991, 43, 1993. doi: 10.1103/PhysRevB.43.1993 doi: 10.1103/PhysRevB.43.1993
39. [39]
  Heyd, J.; Scuseria, G. E.; Ernzerhof, M. J. Chem. Phys. 2003, 118, 8207. doi: 10.1063/1.1564060 doi: 10.1063/1.1564060
40. [40]
  Heyd, J.; Scuseria, G. E.; Ernzerhof, M. J. Chem. Phys. 2006, 124, 219906. doi: 10.1063/1.2204597 doi: 10.1063/1.2204597
41. [41]
  Kresse, G.; Furthmiiller, J. Comp. Mat. Sci. 1996, 6, 15. doi: 10.1063/1.220459710.1016/0927-0256(96)00008-0 doi: 10.1063/1.220459710.1016/0927-0256(96)00008-0
42. [42]
  Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, 558. doi: 10.1016/0022-3093(95)00355-X doi: 10.1016/0022-3093(95)00355-X
43. [43]
  Kresse, G.; Furthmüller, J. Phys. Rev. B 1996, 54, 11169. doi: 10.1103/PhysRevB.54.11169 doi: 10.1103/PhysRevB.54.11169
44. [44]
  Taylor, J.; Guo, H.; Wang, J. Phys. Rev. B 2001, 63, 245407. doi: 10.1103/PhysRevB.63.245407 doi: 10.1103/PhysRevB.63.245407
45. [45]
  Brandbyge, M.; Mozos, J. L.; Ordejón, P.; Taylor, J.; Stokbro, K. Phys. Rev. B 2002, 65, 165401. doi: 10.1103/PhysRevB.65.165401 doi: 10.1103/PhysRevB.65.165401
46. [46]
  Long, M. Q.; Tang, L.; Wang, D. ACS Nano 2011, 5, 2593. doi: 10.1021/nn102472s doi: 10.1021/nn102472s
47. [47]
  Luo, G.; Qian, X.; Liu, H.; Qin, R.; Zhou, J.; Li, L.; Gao, Z.; Wang, E.; Mei, W. N.; et al. Nagase, S. Phys. Rev. B 2011, 84, 075439. doi: 10.1103/PhysRevB.84.075439 doi: 10.1103/PhysRevB.84.075439
48. [48]
  Jiao, Y.; Du, A.; Hankel, M.; Zhu, Z.; Rudolph, V.; Smith, S. C. Chem. Comm. 2011, 47, 11843. doi: 10.1039/c1cc15129k doi: 10.1039/c1cc15129k
49. [49]
  Zhang, H.; He, X. J.; Zhao, M.; Zhang, M.; Zhao, L.; Feng, X.; Luo, Y. J. Phys. Chem. C 2012, 116, 16634. doi: 10.1021/jp304908p doi: 10.1021/jp304908p
50. [50]
  He, J.; Ma, S. Y.; Zhou, P.; Zhang, C. X.; He, C.; Sun, L. Z. J. Phys. Chem. C 2012, 116, 26313. doi: 10.1021/jp307408u doi: 10.1021/jp307408u
51. [51]
  Hu, L.; Hu, X.; Wu, X.; Du, C.; Dai, Y.; Deng, J. Phys. B 2010, 405, 3337. doi: 10.1016/j.physb.2010.05.001 doi: 10.1016/j.physb.2010.05.001
52. [52]
  Dion, M.; Rydberg, H.; Schroder, E.; Langreth, D. C.; Lundqvist, B. I. Phys. Rev. Lett. 2004, 92, 246401. doi: 10.1103/physrevlett.92.2464011 doi: 10.1103/physrevlett.92.246401
53. [53]
  Román-Pérez, G.; Soler, J. M. Phys. Rev. Lett. 2009, 103, 096102. doi: 10.1103/PhysRevLett.103.096102 doi: 10.1103/PhysRevLett.103.096102
54. [54]
  Wang, M. H.; Guo, Y. N.; Wang, Q.; Zhang, X. S. Y.; Huang, J. J.; Lu, X.; Wang, K. F.; Zhang, H. P.; Leng, Y. Chem. Phys. Lett. 2014, 599, 86. doi: 10.1016/j.cplett.2014.03.024 doi: 10.1016/j.cplett.2014.03.024
1. [1]
  Mengfei He , Chao Chen , Yue Tang , Si Meng , Zunfa Wang , Liyu Wang , Jiabao Xing , Xinyu Zhang , Jiahui Huang , Jiangbo Lu , Hongmei Jing , Xiangyu Liu , Hua Xu . Epitaxial Growth of Nonlayered 2D MnTe Nanosheets with Thickness-Tunable Conduction for p-Type Field Effect Transistor and Superior Contact Electrode. Acta Physico-Chimica Sinica, 2025, 41(2): 2310029-0. doi: 10.3866/PKU.WHXB202310029
2. [2]
  Chunling Qin , Shuang Chen , Hassanien Gomaa , Mohamed A. Shenashen , Sherif A. El-Safty , Qian Liu , Cuihua An , Xijun Liu , Qibo Deng , Ning Hu . Regulating HER and OER Performances of 2D Materials by the External Physical Fields. Acta Physico-Chimica Sinica, 2024, 40(9): 2307059-0. doi: 10.3866/PKU.WHXB202307059
3. [3]
  Huayan Liu , Yifei Chen , Mengzhao Yang , Jiajun Gu . Strategies for enhancing capacity and rate performance of two-dimensional material-based supercapacitors. Acta Physico-Chimica Sinica, 2025, 41(6): 100063-0. doi: 10.1016/j.actphy.2025.100063
4. [4]
  Pengyu Dong , Yue Jiang , Zhengchi Yang , Licheng Liu , Gu Li , Xinyang Wen , Zhen Wang , Xinbo Shi , Guofu Zhou , Jun-Ming Liu , Jinwei Gao . NbSe₂ Nanosheets Improved the Buried Interface for Perovskite Solar Cells. Acta Physico-Chimica Sinica, 2025, 41(3): 2407025-0. doi: 10.3866/PKU.WHXB202407025
5. [5]
  Jia Zhou , Huaying Zhong . Experimental Design of Computational Materials Science Combined with Machine Learning. University Chemistry, 2025, 40(3): 171-177. doi: 10.12461/PKU.DXHX202406004
6. [6]
  Yushan Cai , Fang-Xing Xiao . Revisiting MXenes-based Photocatalysis Landscape: Progress, Challenges, and Future Perspectives. Acta Physico-Chimica Sinica, 2024, 40(8): 2306048-0. doi: 10.3866/PKU.WHXB202306048
7. [7]
  Huanhuan XIE , Yingnan SONG , Lei LI . Two-dimensional single-layer BiOI nanosheets: Lattice thermal conductivity and phonon transport mechanism. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 702-708. doi: 10.11862/CJIC.20240281
8. [8]
  Chang LIU , Chao ZHANG , Tongbu LU . Small-size Au nanoparticles anchored on pyrenyl-graphdiyne for N₂ electroreduction. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 174-182. doi: 10.11862/CJIC.20240305
9. [9]
  Shiyang He , Dandan Chu , Zhixin Pang , Yuhang Du , Jiayi Wang , Yuhong Chen , Yumeng Su , Jianhua Qin , Xiangrong Pan , Zhan Zhou , Jingguo Li , Lufang Ma , Chaoliang Tan . Pt Single-Atom-Functionalized 2D Al-TCPP MOF Nanosheets for Enhanced Photodynamic Antimicrobial Therapy. Acta Physico-Chimica Sinica, 2025, 41(5): 100046-0. doi: 10.1016/j.actphy.2025.100046
10. [10]
  Baohua LÜ , Yuzhen LI . Anisotropic photoresponse of two-dimensional layered α-In₂Se₃(2H) ferroelectric materials. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1911-1918. doi: 10.11862/CJIC.20240105
11. [11]
  Runhua Chen , Qiong Wu , Jingchen Luo , Xiaolong Zu , Shan Zhu , Yongfu Sun . Defective Ultrathin Two-Dimensional Materials for Photo-/Electrocatalytic CO₂ Reduction: Fundamentals and Perspectives. Acta Physico-Chimica Sinica, 2025, 41(3): 2308052-0. doi: 10.3866/PKU.WHXB202308052
12. [12]
  Xiaoli CHEN , Zhihong LUO , Yuzhu XIONG , Aihua WANG , Xue CHEN , Jiaojing SHAO . Inhibitory effect of the interlayer of two-dimensional vermiculite on the polysulfide shuttle in lithium-sulfur batteries. Chinese Journal of Inorganic Chemistry, 2025, 41(8): 1661-1671. doi: 10.11862/CJIC.20250075
13. [13]
  Zhengyu Zhou , Huiqin Yao , Youlin Wu , Teng Li , Noritatsu Tsubaki , Zhiliang Jin . Synergistic Effect of Cu-Graphdiyne/Transition Bimetallic Tungstate Formed S-Scheme Heterojunction for Enhanced Photocatalytic Hydrogen Evolution. Acta Physico-Chimica Sinica, 2024, 40(10): 2312010-0. doi: 10.3866/PKU.WHXB202312010
14. [14]
  Jie ZHAO , Sen LIU , Qikang YIN , Xiaoqing LU , Zhaojie WANG . Theoretical calculation of selective adsorption and separation of CO₂ by alkali metal modified naphthalene/naphthalenediyne. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 515-522. doi: 10.11862/CJIC.20230385
15. [15]
  Ran HUO , Zhaohui ZHANG , Xi SU , Long CHEN . Research progress on multivariate two dimensional conjugated metal organic frameworks. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2063-2074. doi: 10.11862/CJIC.20240195
16. [16]
  Haiyu Zhu , Zhuoqun Wen , Wen Xiong , Xingzhan Wei , Zhi Wang . 二维半金属/硅异质结中肖特基势垒高度的准确高效预测. Acta Physico-Chimica Sinica, 2025, 41(7): 100078-0. doi: 10.1016/j.actphy.2025.100078
17. [17]
  Juntao Yan , Liang Wei . 2D S-Scheme Heterojunction Photocatalyst. Acta Physico-Chimica Sinica, 2024, 40(10): 2312024-0. doi: 10.3866/PKU.WHXB202312024
18. [18]
  Renjie Xue , Chao Ma , Jing He , Xuechao Li , Yanning Tang , Lifeng Chi , Haiming Zhang . Catassembly in the Host-Guest Recognition of 2D Metastable Self-Assembled Networks. Acta Physico-Chimica Sinica, 2024, 40(9): 2309011-0. doi: 10.3866/PKU.WHXB202309011
19. [19]
  Shasha SUN , Weichun HUANG , Mengke WANG . Research progress of interface regulation strategies and applications of two‑dimensional MXenes. Chinese Journal of Inorganic Chemistry, 2025, 41(8): 1465-1482. doi: 10.11862/CJIC.20240430
20. [20]
  Yue Zhang , Bao Li , Lixin Wu . GO-Assisted Supramolecular Framework Membrane for High-Performance Separation of Nanosized Oil-in-Water Emulsions. Acta Physico-Chimica Sinica, 2024, 40(5): 2305038-0. doi: 10.3866/PKU.WHXB202305038

Get Citation

PDF

XML

Metrics

PDF Downloads(15)
Abstract views(639)
HTML views(124)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142