Tunable electronic properties of armchair graphene nanoribbons from first-principles calculations

POSTER

Abstract

First principles density-functional theory calculations were carried out to study the effects of strain and edge passivation on electronic properties in armchair graphene nano-ribbons (AGNRs). We studied two types of strains (uniaxial expansion and compression) and five groups of edge passivation (H, F, OH group, bridged-O, and bridged-S). The investigated properties of the AGNRs include lattice constant, band gap, effective masses of charge carriers, and work function. We found strain and edge passivation play significant roles in modifying the electronic properties of AGNRs. Uniaxial strain effect on the energy gap shows a zig-zag pattern. Different edge passivation produces its unique zig-zag pattern due to their different optimized lattice constants. In the cases of bridged-O and bridged-S, a transition from direct to indirect band gap occurs at a sufficient tensile strain. With further increased tensile strain, the gap shrinks to zero. The work function increases with tensile strain and decreases with compression, regardless of the edge passivation. Such kinds of modulations of electronic properties in AGNRs are important for its applications in future electronics technology.

Authors

  • Andrew Copple

    Arizona State University

  • Xihong Peng

    Arizona State University

  • Young-Yeal Song

    Brigham Young University, Colorado School of Mines, Colorado State University, Yale University, Department of Physics and Astronomy, Brigham Young University, Department of Mechanical Engineering, University of Utah, JILA, NIST and University of Colorado, University of Arizona, MIT, National Institute for Materials Science, Japan, Department of Mechanical Engineering, Brigham Young University, University of New Mexico, Iowa State University, Los Alamos National Lab XCP-2, Utah State University, Weber State University, New Mexico State University, College of Optical Science, University of Arizona, University of Nebraska, Lincoln, J.A. Woollam Co., U.S. Naval Research Laboratory, Arizona State University, BYU Nuclear Physics Group, Brigham Young University Physics and Astronomy, Los Alamos National Laboratory, University of Tsukuba, Japan, Colorado State University, NSF ERC for EUV science and technology, Center for Functional Nanomaterials, Brookhaven National Laboratory, University of Wisconsin, Madison, Utah Valley University, Argonne National Lab

  • Young-Yeal Song

    Brigham Young University, Colorado School of Mines, Colorado State University, Yale University, Department of Physics and Astronomy, Brigham Young University, Department of Mechanical Engineering, University of Utah, JILA, NIST and University of Colorado, University of Arizona, MIT, National Institute for Materials Science, Japan, Department of Mechanical Engineering, Brigham Young University, University of New Mexico, Iowa State University, Los Alamos National Lab XCP-2, Utah State University, Weber State University, New Mexico State University, College of Optical Science, University of Arizona, University of Nebraska, Lincoln, J.A. Woollam Co., U.S. Naval Research Laboratory, Arizona State University, BYU Nuclear Physics Group, Brigham Young University Physics and Astronomy, Los Alamos National Laboratory, University of Tsukuba, Japan, Colorado State University, NSF ERC for EUV science and technology, Center for Functional Nanomaterials, Brookhaven National Laboratory, University of Wisconsin, Madison, Utah Valley University, Argonne National Lab