石墨炔与锡烯层状体系的形变势和电声耦合及载流子传输理论研究

doi:10.3866/PKU.WHXB201802051

Abstract

Abstract:

The electronic structures, deformation potential, electron-phonon couplings (EPCs), and intrinsic charge transport of layered systems — the sp +sp² hybridized carbon allotropes, graphynes (GYs) and graphdiynes (GDYs), as well as sp² + sp³ hybridized structure with buckling, such as stanine — have been investigated theoretically. Computational studies showed that, similar to graphene, some GYs can possess Dirac cones (such as α-, β-, and 6, 6, 12-GYs), and that the electronic properties of GYs and GDYs can be tuned by cutting into nanoribbons with different widths and edge morphologies. Focusing on the features of Dirac cones, band structure engineering can provide a clue for tuning electronic transport in 2D carbon-based materials. Based on the Boltzmann transport equation and the deformation potential approximation (DPA), the charge carrier mobilities in GYs and GDYs were predicted to be as high as 10⁴–10⁵ cm²·V^-1·s^-1 at room temperature. Interestingly, due to lower EPC strength and longer relaxation time, the charge carrier mobility in 6, 6, 12-GY with double Dirac cones structure was found to be even larger than that of graphene at room temperature. The unique electronic properties and high mobilities of GYs and GDYs make them highly promising candidates for applications in next generation nanoelectronics. Additionally, through the full evaluation of the EPC by density functional perturbation theory (DFPT) and Wannier interpolation, the EPCs with different phonon branches and wave-vectors as well as charge carrier mobilities for graphene, GYs and stanene have been discussed. This showed that the longitudinal acoustic (LA) phonon scattering in the long wavelength limit is the main scattering mechanism for GYs and graphene, and thus the DPA is applicable. Due to stronger LA phonon scattering, the electron mobilities (∼10⁴ cm²·V^-1·s^-1) of α-GYs and γ-GYs were predicted to be one order of magnitude smaller than that of graphene at room temperature by full evaluation of the EPC. However, the DPA would fail if there was buckling in the honeycomb structure and the planar symmetry was broken (absence of σ_h), such as in stanene, where the inter-valley scatterings from the out-of-plane acoustic (ZA) and transverse acoustic (TA) phonons dominate the carrier transport process and limit the electron mobilities to be (2–3) × 10³ cm²·V^-1·s^-1 at room temperature. In addition to our calculations, others have also found that the main scattering mechanisms in layered systems with buckling, such as silicene and germanene, are ZA and TA phonons. Thus, these results give us new insights into the role of EPCs and the limitation of the DPA for carrier transport in layered systems. They also indicate that the carrier mobilities of systems without σ_h-symmetry can be improved by suppressing the out-of-plane vibrations, for example by clamping by a substrate.

Key words: Graphyne, Stanene, Electronic structure, Deformation potential, Electron-phonon coupling, Mobility

Jinyang XI,Yuma NAKAMURA,Tianqi ZHAO,Dong WANG,Zhigang SHUAI. Theoretical Studies on the Deformation Potential, Electron-Phonon Coupling, and Carrier Transports of Layered Systems[J]. Acta Phys. -Chim. Sin. 2018, 34(9), 961-976. doi: 10.3866/PKU.WHXB201802051

References

1	Kr?tschmer W. ; Lamb L. D. ; Fostiropoulos K. ; Huffman D. R. Nature 1990, 347, 354.
2	Iijima S. Nature 1991, 354, 56.
3	Novoselov K. S. ; Geim A. K. ; Morozov S. V. ; Jiang D. ; Zhang Y. ; Dubonos S. V. ; Grigorieva I. V. ; Firsov A. A. Science 2004, 306, 666.
4	Taylor R. ; Walton D. R. M. Nature 1993, 363, 685.
5	Wong S. S. ; Joselevich E. ; Woolley A. T. ; Cheung C. L. ; Lieber C. M. Nature 1998, 394, 52.
6	Geim A. K. Science 2009, 324, 1530.
7	Baughman R. H. ; Eckhardt H. ; Kertesz M. J. Chem. Phys. 1987, 87, 6687.
8	Haley M. M. Pure Appl. Chem. 2008, 80, 519.
9	Coluci V. R. ; Galv?o D. S. ; Baughman R. H. J. Chem. Phys. 2004, 121, 3228.
10	Haley M. M. ; Brand S. C. ; Pak J. J. Angew. Chem. Int. Ed. 1997, 36, 836.
11	Narita N. ; Nagai S. ; Suzuki S. ; Nakao K. Phys. Rev. B 1998, 58, 11009.
12	Li G. ; Li Y. ; Liu H. ; Guo Y. ; Li Y. ; Zhu D. Chem. Commun. 2010, 46, 3256.
13	Qian X. ; Ning Z. ; Li Y. ; Liu H. ; Ouyang C. ; Chen Q. ; Li Y. Dalton Trans. 2012, 41, 730.
14	Li Y. ; Xu L. ; Liu H. ; Li Y. Chem. Soc. Rev. 2014, 43, 2572.
15	Huang C. S. ; Li Y. L. Acta Phys.-Chim. Sin. 2016, 32, 1314.
15	黄长水; 李玉良. 物理化学学报, 2016, 32, 1314.
16	Luo G. ; Qian X. ; Liu H. ; Qin R. ; Zhou J. ; Li L. ; Gao Z. ; Wang E. ; Mei W.-N. ; Lu J. ; Li Y. ; Nagase S. Phys. Rev. B 2011, 84, 075439.
17	Long M. Q. ; Tang L. ; Wang D. ; Li Y. L. ; Shuai Z. G. ACS Nano 2011, 5, 2593.
18	Jiao Y. ; Du A. ; Hankel M. ; Zhu Z. ; Rudolph V. ; Smith S. C. Chem. Commun. 2011, 47, 11843.
19	Enyashin A. N. ; Ivanovskii A. L. Phys. Status Solidi B 2011, 248, 1879.
20	Malko D. ; Neiss C. ; Vi?es F. ; G rling A. Phys. Rev. Lett. 2012, 108, 086804.
21	Chen J. M. ; Xi J. Y. ; Wang D. ; Shuai Z. G. J. Phys. Chem. Lett. 2013, 4, 1443.
22	Cui H. J. ; Sheng X. L. ; Yan Q. B. ; Zheng Q. R. ; Su G. Phys. Chem. Chem. Phys. 2013, 15, 8179.
23	Yue Q. ; Chang S. ; Kang J. ; Qin S. ; Li J. J. Phys. Chem. C 2013, 117, 14804.
24	Pan L. D. ; Zhang L. Z. ; Song B. Q. ; Du S. X. ; Gao H. J. Appl. Phys. Lett. 2011, 98, 173102.
25	Bai H. ; Zhu Y. ; Qiao W. ; Huang Y. RSC Adv. 2011, 1, 768.
26	Kang J. ; Wu F. ; Li J. J. Phys.: Condensed Matter 2012, 24, 165301.
27	Zheng Q. ; Luo G. ; Liu Q. ; Quhe R. ; Zheng J. ; Tang K. ; Gao Z. ; Nagase S. ; Lu J. Nanoscale 2012, 4, 3990.
28	Leenaerts O. ; Partoens B. ; Peeters F. M. Appl. Phys. Lett. 2013, 103, 013105.
29	Xi J. Y. ; Long M. Q. ; Tang L. ; Wang D. ; Shuai Z. G. Nanoscale 2012, 4, 4348.
30	Xi J. Y. ; Wang D. ; Yi Y. P. ; Shuai Z. G. J. Chem. Phys. 2014, 141, 034704.
31	Xi J. Y. ; Wang D. ; Shuai Z. G. WIRES: Comput. Mol. Sci. 2015, 5, 215.
32	Ivanovskii A. L. Prog. Solid State Chem. 2013, 41, 1.
33	Peng Q. ; Dearden A. K. ; Crean J. ; Han L. ; Liu S. ; Wen X. ; De S. Nanotechnol., Sci. Appl. 2014, 7, 1.
34	Nakamura Y. ; Zhao T. Q. ; Xi J. Y. ; Shi W. ; Wang D. ; Shuai Z. G. Adv. Electron. Mater. 2017, 3, 1700143.
35	Bardeen J. ; Shockley W. Phys. Rev. 1950, 80, 72.
36	Baroni S. ; de Gironcoli S. ; Dal Corso A. ; Giannozzi P. Rev. Mod. Phys. 2001, 73, 515.
37	Giustino F. ; Cohen M. L. ; Louie S. G. Phys. Rev. B 2007, 76, 165108.
38	Noffsinger J. ; Giustino F. ; Malone B. D. ; Park C.-H. ; Park C.-H. ; Louie S. G. ; Cohen M. L. Comput. Phys. Commun. 2010, 181, 2140.
39	Dinadayalane T. C. ; Leszczynski J. Struct. Chem. 2010, 21, 1155.
40	Allen M. J. ; Tung V. C. ; Kaner R. B. Chem. Rev. 2010, 110, 132.
41	Fuhrer M. S. ; Lau C. N. ; MacDonald A. H. MRS Bull. 2010, 35, 289.
42	Srinivasu K. ; Ghosh S. K. J. Phys. Chem. C 2012, 116, 5951.
43	Long M. Q. ; Tang L. ; Wang D. ; Wang L. J. ; Shuai Z. G. J. Am. Chem. Soc. 2009, 131, 17728.
44	Terrones M. ; Botello-Méndez A. R. ; Campos-Delgado J. ; López-Urías F. ; Vega-Cantú Y. I. ; Rodríguez-Macías F. J. ; Elías A. L. ; Mu?oz-Sandoval E. ; Cano-Márquez A. G. ; Charlier J. C. ; Terrones H. Nano Today 2010, 5, 351.
45	Son Y. W. ; Cohen M. L. ; Louie S. G. Nature 2006, 444, 347.
46	Yue Q. ; Chang S. ; Kang J. ; Tan J. ; Qin S. ; Li J. J. Chem. Phys. 2012, 136, 244702.
47	Das Sarma S. ; Adam S. ; Hwang E. H. ; Rossi E. Rev. Mod. Phys. 2011, 83, 407.
48	Wang L. J. ; Nan G. J. ; Yang X. D. ; Peng Q. ; Li Q. K. ; Shuai Z. G. Chem. Soc. Rev. 2010, 39, 423.
49	Shuai Z. G. ; Geng H. ; Xu W. ; Liao Y. ; Andre J. M. Chem. Soc. Rev. 2014, 43, 2662.
50	Shuai Z. G. ; Wang L. J. ; Li Q. K. Adv. Mater. 2011, 23, 1145.
51	Ziman J. M. Principles of the Theory of Solids. Cambridge University: London 1972.
52	Grimvall G. The Electron-Phonon Interaction in Metals, Selected Topics in Solid State Physics. North-Holland: Amsterdam 1981.
53	Northrup J. E. Applied Physics Letters 2011, 99, 062111.
54	Tang L. ; Long M. Q. ; Wang D. ; Shuai Z. G. Sci. China Ser. B: Chem. 2009, 52, 1646.
55	Shi W. ; Chen J. M. ; Xi J. Y. ; Wang D. ; Shuai Z. G. Chem. Mater. 2014, 26, 2669.
56	Shi W. ; Zhao T. Q. ; Xi J. Y. ; Wang D. ; Shuai Z. G. J. Am. Chem. Soc. 2015, 137, 12929.
57	Zhao T. Q. ; Shi W. ; Xi J. Y. ; Wang D. ; Shuai Z. G. Sci. Rep. 2016, 6, 19968.
58	Zhao T. Q. ; Wang D. ; Shuai Z. G. Synth. Met. 2017, 225, 108.
59	Beleznay F. B. ; Bogár F. ; Ladik J. J. Chem. Phys. 2003, 119, 5690.
60	Giustino F. Rev. Mod. Phys. 2017, 89, 015003.
61	Marzari N. ; Mostofi A. A. ; Yates J. R. ; Souza I. ; Vanderbilt D. Rev. Mod. Phys. 2012, 84, 1419.
62	Ferry D. K. Semiconductor Transport. Taylor and Francis: New York 2000.
63	Borysenko K. M. ; Mullen J. T. ; Barry E. A. ; Paul S. ; Semenov Y. G. ; Zavada J. M. ; Nardelli M. B. ; Kim K. W. Phys. Rev. B 2010, 81, 121412.
64	Kaasbjerg K. ; Thygesen K. S. ; Jacobsen K. W. Phys. Rev. B 2012, 85, 165440.
65	Borysenko K. M. ; Mullen J. T. ; Li X. ; Semenov Y. G. ; Zavada J. M. ; Nardelli M. B. ; Kim K. W. Phys. Rev. B 2011, 83, 161402.
66	Li X. ; Mullen J. T. ; Jin Z. ; Borysenko K. M. ; Buongiorno Nardelli M. ; Kim K. W. Phys. Rev. B 2013, 87, 115418.
67	Kaasbjerg K. ; Thygesen K. S. ; Jacobsen K. W. Phys. Rev. B 2012, 85, 115317.
68	Bolotin K. I. ; Sikes K. J. ; Hone J. ; Stormer H. L. ; Kim P. Phys. Rev. Lett. 2008, 101, 096802.
69	Hong X. ; Posadas A. ; Zou K. ; Ahn C. H. ; Zhu J. Phys. Rev. Lett. 2009, 102, 136808.
70	Chen J. H. ; Jang C. ; Ishigami M. ; Xiao S. ; Cullen W. G. ; Williams E. D. ; Fuhrer M. S. Solid State Commun. 2009, 149, 1080.
71	Xu Y. ; Yan B. ; Zhang H.-J. ; Wang J. ; Xu G. ; Tang P. ; Duan W. ; Zhang S.-C. Phys. Rev. Lett. 2013, 111, 136804.
72	Zhu F. F. ; Chen W. J. ; Xu Y. ; Gao C. L. ; Guan D. D. ; Liu C. H. ; Qian D. ; Zhang S. C. ; Jia J. F. Nat. Mater. 2015, 14, 1020.
73	Qi X. L. ; Zhang S. C. Rev. Mod. Phys. 2011, 83, 1057.
74	Mermin N. D. ; Wagner H. Phys. Rev. Lett. 1966, 17, 1133.
75	Fischetti M. V. ; Vandenberghe W. G. Phys. Rev. B 2016, 93, 155413.
76	Gaddemane G. ; Vandenberghe W. G. ; Fischetti M. V. In Simulation of Semiconductor Processes and Devices (SISPAD), IEEE: Nuremberg, Germany 2016, pp. 353.
77	Gunst T. ; Markussen T. ; Stokbro K. ; Brandbyge M. Phys. Rev. B 2016, 93, 035414.
78	Balendhran S. ; Walia S. ; Nili H. ; Sriram S. ; Bhaskaran M. Small 2015, 11, 640.
79	Lars M. ; Olivia P. ; Friedhelm B. J. Phys.: Condens. Mat. 2013, 25, 395305.
80	Ye X. S. ; Shao Z. G. ; Zhao H. ; Yang L. ; Wang C. L. RSC Adv. 2014, 4, 21216.
81	Jose D. ; Datta A. J. Phys. Chem. C 2012, 116, 24639.
82	Ding Y. ; Wang Y. J. Phys. Chem. C 2013, 117, 18266.
83	Shao Z. G. ; Ye X. S. ; Yang L. ; Wang C. L. J. Appl. Phys. 2013, 114, 093712.
84	Hwang E. H. ; Das Sarma S. Phys. Rev. B 2008, 77, 115449.
85	Cai Y. ; Zhang G. ; Zhang Y. W. J. Am. Chem. Soc. 2014, 136, 6269.
86	Li W. Phys. Rev. B 2015, 92, 075405.
87	Oscar D. R. ; Kevin E. K. ; Joshua G. ; Wolfgang W. New J. Phys. 2014, 16, 105009.

[1]	Muhammad Faizan, Guoqi Zhao, Tianxu Zhang, Xiaoyu Wang, Xin He, Lijun Zhang. Elastic and Thermoelectric Properties of Vacancy Ordered Double Perovskites A₂BX₆: A DFT Study [J]. Acta Phys. -Chim. Sin., 2024, 40(1): 2303004-.
[2]	Yaowu Luo, Dingsheng Wang. Enhancing Heterogeneous Catalysis by Electronic Property Regulation of Single Atom Catalysts [J]. Acta Phys. -Chim. Sin., 2023, 39(9): 2212020-0.
[3]	Tianmi Tang, Zhenlu Wang, Jingqi Guan. Electronic Structure Regulation of Single-Site M-N-C Electrocatalysts for Carbon Dioxide Reduction [J]. Acta Phys. -Chim. Sin., 2023, 39(4): 2208033-0.
[4]	Shuyi Zheng, Jia Wu, Ke Wang, Mengchen Hu, Huan Wen, Shibin Yin. Electronic Modulation of Ni-Mo-O Porous Nanorods by Co Doping for Selective Oxidation of 5-Hydroxymethylfurfural Coupled with Hydrogen Evolution [J]. Acta Phys. -Chim. Sin., 2023, 39(12): 2301032-.
[5]	Junhao Liao, Yixuan Zhao, Zhaoning Hu, Saiyu Bu, Qi Lu, Mingpeng Shang, Kaicheng Jia, Xiaohui Qiu, Qin Xie, Li Lin, Zhongfan Liu. Crack-Free Transfer of Graphene Wafers via Photoresist as Transfer Medium [J]. Acta Phys. -Chim. Sin., 2023, 39(10): 2306038-.
[6]	Yishun Yang, Min Zhou, Yanxia Xing. Symmetry-Dependent Transport Properties of γ-Graphyne-based Molecular Magnetic Tunnel Junctions [J]. Acta Phys. -Chim. Sin., 2022, 38(4): 2003004-.
[7]	Peng Chen, Ying Zhou, Fan Dong. Advances in Regulation Strategies for Electronic Structure and Performance of Two-Dimensional Photocatalytic Materials [J]. Acta Phys. -Chim. Sin., 2021, 37(8): 2010010-.
[8]	Yawen Li, Guangren Na, Shulin Luo, Xin He, Lijun Zhang. Structural, Thermodynamical and Electronic Properties of All-Inorganic Lead Halide Perovskites [J]. Acta Phys. -Chim. Sin., 2021, 37(4): 2007015-.
[9]	Tangfei Zheng, Jinxia Jiang, Jian Wang, Sufang Hu, Wei Ding, Zidong Wei. Regulation of Electrocatalysts Based on Confinement-Induced Properties [J]. Acta Phys. -Chim. Sin., 2021, 37(11): 2011027-.
[10]	Junjie Shi, Ziqi Hu, Yihao Yang, Yuxiang Bu, Zujin Shi. Stability and Formation Mechanism of Endohedral Metal Carbonitride Clusterfullerenes [J]. Acta Phys. -Chim. Sin., 2021, 37(10): 1907077-.
[11]	Yiqing Wang,Shaohua Shen. Progress and Prospects of Non-Metal Doped Graphitic Carbon Nitride for Improved Photocatalytic Performances [J]. Acta Physico-Chimica Sinica, 2020, 36(3): 1905080-.
[12]	Congwei Tan, Mengshi Yu, Shipu Xu, Jinxiong Wu, Shulin Chen, Yan Zhao, Cong Liu, Yichi Zhang, Teng Tu, Tianran Li, Peng Gao, Hailin Peng. Vapor-Liquid-Solid Growth of Bi₂O₂Se Nanoribbons for High-Performance Transistors [J]. Acta Physico-Chimica Sinica, 2020, 36(1): 1908038-.
[13]	Fuzhen BI,Xiao ZHENG,Chiyung YAM. First-Principles Study of Mixed Cation Methylammonium-Formamidinium Hybrid Perovskite [J]. Acta Phys. -Chim. Sin., 2019, 35(1): 69-75.
[14]	Jordan LEE,Yong LI,Jianing TANG,Xiaoli CUI. Synthesis of Hydrogen Substituted Graphyne through Mechanochemistry and Its Electrocatalytic Properties [J]. Acta Phys. -Chim. Sin., 2018, 34(9): 1080-1087.
[15]	Jyotirmoy DEB,Debolina PAUL,David PEGU,Utpal SARKAR. Adsorption of Hydrazoic Acid on Pristine Graphyne Sheet: A Computational Study [J]. Acta Phys. -Chim. Sin., 2018, 34(5): 537-542.

Theoretical Studies on the Deformation Potential, Electron-Phonon Coupling, and Carrier Transports of Layered Systems

RichHTML

PDF

Like

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Metrics

Recommended 0