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Electronic Structure Engineering via On-Plane Chemical Functionalization: A Comparison Study on Two-Dimensional Polysilane and Graphane

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    Electronic Structure Engineering via On-Plane Chemical Functionalization: A Comparison Study on Two-Dimensional Polysilane and Graphane
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    Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China
    * Corresponding author. E-mail: [email protected]
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    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2009, 113, 38, 16741–16746
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    https://doi.org/10.1021/jp904208g
    Published July 28, 2009
    Copyright © 2009 American Chemical Society
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    Abstract

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    Two-dimensional materials are important for electronics applications. A natural way of electronic structure engineering for two-dimensional systems is on-plane chemical functionalization. On the basis of density functional theory, we study the electronic structures of fluorine-substituted planar polysilane and graphane. We find that carbon and silicon present very different surface chemistries. The indirect energy gap of planar polysilane becomes direct upon fluorine decoration, and its gap width is mainly determined by fluorine coverage regardless of its distribution on the surface. However, the electronic structure of fluorine doped graphane is very sensitive to the doping configuration, due to the competition between antibonding states and nearly free electron (NFE) states. With specific fluorine distribution patterns, zero-dimensional and one-dimensional NFE states can be obtained. Our results demonstrate the advantages of two-dimensional silicon based materials compared with carbon based materials, in the viewpoint of practical electronic structure engineering by surface chemical functionalization.

    Copyright © 2009 American Chemical Society

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    Energy of optimized structures, band structure of some functionalized polysilane and graphane, and density of some band edge states. This material is available free of charge via the Internet at http://pubs.acs.org.

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    52. Rachana Yogi, Neeraj K. Jaiswal. First-principle study of zigzag GaN nanoribbons with Cl functionalization. 2019, 030081. https://doi.org/10.1063/1.5112920
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    54. Antonio Sanna, Arkadiy Davydov, John Kay Dewhurst, Sangeeta Sharma, José A. Flores-Livas. Superconductivity in hydrogenated carbon nanostructures. The European Physical Journal B 2018, 91 (8) https://doi.org/10.1140/epjb/e2018-90168-7
    55. S. Mamatha Upadhya, C.S.K. Raju, Mahesha, S. Saleem. Nonlinear unsteady convection on micro and nanofluids with Cattaneo-Christov heat flux. Results in Physics 2018, 9 , 779-786. https://doi.org/10.1016/j.rinp.2018.03.036
    56. Dongchao Qiu, Zili Zhang, Jia Li, Shaoheng Cheng, Hongdong Li. Structural and electronic properties of two-dimensional (110) diamond nanofilms by first-principles calculations. Diamond and Related Materials 2018, 84 , 55-61. https://doi.org/10.1016/j.diamond.2018.03.003
    57. Song Li, Huaizhong Xing, Ruikuan Xie, Yijie Zeng, Yan Huang, Aijiang Lu, Xiaoshuang Chen. Electronic and magnetic properties of zigzag GaN nanoribbons with hydrogenation and fluorination. Physica E: Low-dimensional Systems and Nanostructures 2018, 97 , 144-150. https://doi.org/10.1016/j.physe.2017.11.009
    58. Xiaozhi Xu, Chang Liu, Zhanghao Sun, Ting Cao, Zhihong Zhang, Enge Wang, Zhongfan Liu, Kaihui Liu. Interfacial engineering in graphene bandgap. Chemical Society Reviews 2018, 47 (9) , 3059-3099. https://doi.org/10.1039/C7CS00836H
    59. Deobrat Singh, Sanjeev K. Gupta, Yogesh Sonvane, Tanveer Hussain, Rajeev Ahuja. Achieving ultrahigh carrier mobilities and opening the band gap in two-dimensional Si 2 BN. Physical Chemistry Chemical Physics 2018, 20 (33) , 21716-21723. https://doi.org/10.1039/C8CP03617A
    60. Xin Tan, Sean Smith, Zhongfang Chen. Hexagonal honeycomb silicon: Silicene. 2017, 171-188. https://doi.org/10.1201/9781315153544-9
    61. Xiaolin Cai, Chunyao Niu, Jianjun Wang, Weiyang Yu, XiaoYan Ren, Zhili Zhu. Magnetic engineering in 3d transition metals on phosphorene by strain. Physics Letters A 2017, 381 (14) , 1236-1240. https://doi.org/10.1016/j.physleta.2017.02.012
    62. L. Lindsay, Y. Kuang. Effects of functional group mass variance on vibrational properties and thermal transport in graphene. Physical Review B 2017, 95 (12) https://doi.org/10.1103/PhysRevB.95.121404
    63. Ning Lu, Hongyan Guo, Wei Hu, Xiaojun Wu, Xiao Cheng Zeng. Effects of line defects on the electronic properties of ZnO nanoribbons and sheets. Journal of Materials Chemistry C 2017, 5 (12) , 3121-3129. https://doi.org/10.1039/C7TC00367F
    64. Yang Yang, Yongjun Li, Zhong Huang, Xiaoyu Huang. (C1.04H)n: A nearly perfect pure graphane. Carbon 2016, 107 , 154-161. https://doi.org/10.1016/j.carbon.2016.05.066
    65. Lijia Tong, Zheng Chen, Hongxiang Zong, Luting Huang, Ruimin Bai, Jing Zhang. C-chain-doping induced band-state transition in armchair AlN nanoribbons. physica status solidi (b) 2016, 253 (8) , 1643-1648. https://doi.org/10.1002/pssb.201552766
    66. Songtao Zhao, Erjun Kan, Zhenyu Li. Electride: from computational characterization to theoretical design. WIREs Computational Molecular Science 2016, 6 (4) , 430-440. https://doi.org/10.1002/wcms.1258
    67. Asif Ali Tahir, Habib Ullah, Pitchaimuthu Sudhagar, Mohd Asri Mat Teridi, Anitha Devadoss, Senthilarasu Sundaram. The Application of Graphene and Its Derivatives to Energy Conversion, Storage, and Environmental and Biosensing Devices. The Chemical Record 2016, 16 (3) , 1591-1634. https://doi.org/10.1002/tcr.201500279
    68. R.E. Mapasha, M.P. Molepo, N. Chetty. Ab initio studies of isolated hydrogen vacancies in graphane. Physica E: Low-dimensional Systems and Nanostructures 2016, 79 , 52-58. https://doi.org/10.1016/j.physe.2015.12.014
    69. Mohammad Khazaei, Ahmad Ranjbar, Mahdi Ghorbani-Asl, Masao Arai, Taizo Sasaki, Yunye Liang, Seiji Yunoki. Nearly free electron states in MXenes. Physical Review B 2016, 93 (20) https://doi.org/10.1103/PhysRevB.93.205125
    70. Y.E. Yang, Y. Xiao, X.H. Yan. Charge distribution of Lithium-doped graphane/graphene hybrid system: Role of nearly-free electronic states. Solid State Communications 2016, 229 , 43-48. https://doi.org/10.1016/j.ssc.2015.12.011
    71. Xiao-Jiao San, Bai Han, Jing-Geng Zhao. Theoretical investigation of structural and optical properties of semi-fluorinated bilayer graphene. Chinese Physics B 2016, 25 (3) , 037305. https://doi.org/10.1088/1674-1056/25/3/037305
    72. Elena Vishnyakova, Bruce E. Brinson, Lawrence B. Alemany, Manjusha Verma, W. Edward Billups. Structural Characteristics and Properties of a New Graphitic‐Based Material. Chemistry – A European Journal 2016, 22 (4) , 1452-1460. https://doi.org/10.1002/chem.201504235
    73. Muyang Zhang, Yuming Zhou, Man He, Tao Zhang, Xiaohai Bu. Helical polysilane wrapping onto carbon nanotube: preparation, characterization and infrared emissivity property study. RSC Advances 2016, 6 (9) , 7439-7447. https://doi.org/10.1039/C5RA24052B
    74. Sheng Yu, Hao Zhu, Kwesi Eshun, Chen Shi, Min Zeng, Kai Jiang, Qiliang Li. Dirac fermions induced in strained zigzag phosphorus nanotubes and their applications in field effect transistors. Physical Chemistry Chemical Physics 2016, 18 (47) , 32521-32527. https://doi.org/10.1039/C6CP05810H
    75. Sekhar C. Ray, Navneet Soin, Way-Faung Pong, Susanta S. Roy, André M. Strydom, James A. McLaughlin, Pagona Papakonstantinou. Plasma modification of the electronic and magnetic properties of vertically aligned bi-/tri-layered graphene nanoflakes. RSC Advances 2016, 6 (75) , 70913-70924. https://doi.org/10.1039/C6RA14457H
    76. Sheng Yu, Hao Zhu, Kwesi Eshun, Abbas Arab, Ahmad Badwan, Qiliang Li. A computational study of the electronic properties of one-dimensional armchair phosphorene nanotubes. Journal of Applied Physics 2015, 118 (16) https://doi.org/10.1063/1.4934852
    77. N.I. Mou, M. Tabib-Azar. Modification of adhesion forces in multiple layers of transition metal dichalcogenides using illumination for micro-actuators. 2015, 1425-1428. https://doi.org/10.1109/TRANSDUCERS.2015.7181201
    78. H. Sahin, O. Leenaerts, S. K. Singh, F. M. Peeters. Graphane. WIREs Computational Molecular Science 2015, 5 (3) , 255-272. https://doi.org/10.1002/wcms.1216
    79. Peng Zhang, Xiuli Hou, Yanqiong He, Qiuming Peng, Mingdong Dong. The effects of surface group functionalization and strain on the electronic structures of two-dimensional silicon carbide. Chemical Physics Letters 2015, 628 , 60-65. https://doi.org/10.1016/j.cplett.2015.03.031
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    81. A P Durajski. Influence of hole doping on the superconducting state in graphane. Superconductor Science and Technology 2015, 28 (3) , 035002. https://doi.org/10.1088/0953-2048/28/3/035002
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    95. Leonidas Tsetseris, Dimitrios Kaltsas. Chemical routes to modify, uplift, and detach a silicene layer from a metal substrate. Physical Chemistry Chemical Physics 2014, 16 (11) , 5183. https://doi.org/10.1039/c3cp55529a
    96. Lalla Btissam Drissi, Fatima Zahra Ramadan, El Hassan Saidi, Mosto Bousmina, Omar Fassi-Fehri. Fluorination Effects on Electronic and Magnetic Properties of Silicene/Graphene Hybrids. Journal of the Physical Society of Japan 2013, 82 (10) , 104711. https://doi.org/10.7566/JPSJ.82.104711
    97. R.E. Mapasha, R.C. Andrew, N. Chetty. Van der Waals density-functional study of 100% hydrogen coverage on bilayer graphene. Computational Materials Science 2013, 78 , 1-8. https://doi.org/10.1016/j.commatsci.2013.05.014
    98. D. Kaltsas, T. Tsatsoulis, O. G. Ziogos, L. Tsetseris. Response of silicane and germanane to uni-axial compression: Superstructures, polymorph nano-ribbons, and extreme bending. The Journal of Chemical Physics 2013, 139 (12) https://doi.org/10.1063/1.4822263
    99. Gianluca Fiori, Giuseppe Iannaccone. Multiscale Modeling for Graphene-Based Nanoscale Transistors. Proceedings of the IEEE 2013, 101 (7) , 1653-1669. https://doi.org/10.1109/JPROC.2013.2259451
    100. R. C. Andrew, R. E. Mapasha, N. Chetty. Mechanical properties of hydrogenated bilayer graphene. The Journal of Chemical Physics 2013, 138 (24) https://doi.org/10.1063/1.4811669
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    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2009, 113, 38, 16741–16746
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    https://doi.org/10.1021/jp904208g
    Published July 28, 2009
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