Electronic Structure and External Electric Field Modulation of Polyethylene/Graphene Interface

Overview

Journal Polymers (Basel)

Publisher MDPI

Date 2022 Jul 27

PMID 35890725

Authors

Hongfei Li

Zhaoming Qu

Yazhou Chen

Linsen Zhou

Yan Wang

Affiliations

Soon will be listed here.

Abstract

Polymer nanocomposites can serve as promising electrostatic shielding materials; however, the underlying physical mechanisms governing the carrier transport properties between nanofillers and polymers remain unclear. Herein, the structural and electronic properties of two polyethylene/graphene (PE/G) interfaces, i.e., type-H and type-A, have been systematically investigated under different electric fields using first principle calculations. The results testify that the bandgaps of 128.6 and 67.8 meV are opened at the Dirac point for type-H and type-A PE/G interfaces, respectively, accompanied by an electron-rich area around the graphene layer, and a hole-rich area around the PE layer. Moreover, the Fermi level shifts towards the valence band maximum (VBM) of the PE layer, forming a p-type Schottky contact at the interface. Upon application of an electric field perpendicular to the PE/G interface, the Schottky contact can be transformed into an Ohmic contact via the tuning of the Schottky barrier height (SBH) of the PE/G interface. Compared with the A-type PE/G interfaces, the H-type requires a lower electric field to induce an Ohmic contact. All these results can provide deeper insights into the conduction mechanism of graphene-based polymer composites as field-shielding materials.

References

Gaska K, Xu X, Gubanski S, Kadar R . Electrical, Mechanical, and Thermal Properties of LDPE Graphene Nanoplatelets Composites Produced by Means of Melt Extrusion Process. Polymers (Basel). 2019; 9(1). PMC: 6432200. DOI: 10.3390/polym9010011. View

Saiz F, Cubero D, Quirke N . The excess electron at polyethylene interfaces. Phys Chem Chem Phys. 2018; 20(39):25186-25194. DOI: 10.1039/c8cp01330f. View

Ling J, Zhai W, Feng W, Shen B, Zhang J, Zheng W . Facile preparation of lightweight microcellular polyetherimide/graphene composite foams for electromagnetic interference shielding. ACS Appl Mater Interfaces. 2013; 5(7):2677-84. DOI: 10.1021/am303289m. View

Grimme S, Ehrlich S, Goerigk L . Effect of the damping function in dispersion corrected density functional theory. J Comput Chem. 2011; 32(7):1456-65. DOI: 10.1002/jcc.21759. View

Kresse , Furthmuller . Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B Condens Matter. 1996; 54(16):11169-11186. DOI: 10.1103/physrevb.54.11169. View

Petersen R, Pedersen T, Jauho A . Clar sextet analysis of triangular, rectangular, and honeycomb graphene antidot lattices. ACS Nano. 2010; 5(1):523-9. DOI: 10.1021/nn102442h. View

Orasugh J, Ray S . Prospect of DFT Utilization in Polymer-Graphene Composites for Electromagnetic Interference Shielding Application: A Review. Polymers (Basel). 2022; 14(4). PMC: 8880781. DOI: 10.3390/polym14040704. View

Jia T, Zheng M, Fan X, Su Y, Li S, Liu H . Dirac cone move and bandgap on/off switching of graphene superlattice. Sci Rep. 2016; 6:18869. PMC: 4702062. DOI: 10.1038/srep18869. View

Liang L, Gu W, Wu Y, Zhang B, Wang G, Yang Y . Heterointerface Engineering in Electromagnetic Absorbers: New Insights and Opportunities. Adv Mater. 2021; 34(4):e2106195. DOI: 10.1002/adma.202106195. View

10.

Park C, Louie S . Energy gaps and stark effect in boron nitride nanoribbons. Nano Lett. 2008; 8(8):2200-3. DOI: 10.1021/nl080695i. View

11.

Yang Y, Gupta M, Dudley K, Lawrence R . A comparative study of EMI shielding properties of carbon nanofiber and multi-walled carbon nanotube filled polymer composites. J Nanosci Nanotechnol. 2005; 5(6):927-31. DOI: 10.1166/jnn.2005.115. View

12.

Kubyshkina E, Unge M, Jonsson B . Communication: Band bending at the interface in polyethylene-MgO nanocomposite dielectric. J Chem Phys. 2017; 146(5):051101. DOI: 10.1063/1.4975318. View

13.

Apatiga J, Del Castillo R, Del Castillo L, Calles A, Espejel-Morales R, Favela J . Non-Covalent Interactions on Polymer-Graphene Nanocomposites and Their Effects on the Electrical Conductivity. Polymers (Basel). 2021; 13(11). PMC: 8197260. DOI: 10.3390/polym13111714. View

14.

Righi M, Scandolo S, Serra S, Iarlori S, Tosatti E, Santoro G . Surface states and negative electron affinity in polyethylene. Phys Rev Lett. 2001; 87(7):076802. DOI: 10.1103/PhysRevLett.87.076802. View

15.

Burke K . Perspective on density functional theory. J Chem Phys. 2012; 136(15):150901. DOI: 10.1063/1.4704546. View

16.

Roman-Perez G, Soler J . Efficient implementation of a van der Waals density functional: application to double-wall carbon nanotubes. Phys Rev Lett. 2009; 103(9):096102. DOI: 10.1103/PhysRevLett.103.096102. View

17.

Guryel S, Alonso M, Hajgato B, Dauphin Y, Van Lier G, Geerlings P . A computational study on the role of noncovalent interactions in the stability of polymer/graphene nanocomposites. J Mol Model. 2017; 23(2):43. DOI: 10.1007/s00894-017-3214-2. View

18.

Yuan Y, Qu Z, Wang Q, Sun X . Nonlinear Conductive Characteristics of ZnO-Coated Graphene Nanoplatelets-Carbon Nanotubes/Epoxy Resin Composites. Polymers (Basel). 2020; 12(8). PMC: 7466167. DOI: 10.3390/polym12081634. View

19.

Saiz F, Quirke N . The excess electron in polymer nanocomposites. Phys Chem Chem Phys. 2018; 20(43):27528-27538. DOI: 10.1039/c8cp04741c. View

20.

Varykhalov A, Sanchez-Barriga J, Marchenko D, Hlawenka P, Mandal P, Rader O . Tunable Fermi level and hedgehog spin texture in gapped graphene. Nat Commun. 2015; 6:7610. PMC: 4525204. DOI: 10.1038/ncomms8610. View