The defect location effect on thermal conductivity of graphene nanoribbons based on molecular dynamics

Abstract The defect location effect on thermal conductivity of single-layer graphene nanoribbons is investigated. The length and width of pristine graphene nanoribbons are 12.3 nm and 5.112 nm in this paper. The results show the defect location has different levels of influence on thermal conductivity in horizontal and vertical directions. In vertical direction, the change of thermal conductivity is smaller than that in horizontal direction. The thermal conductivity of graphene nanoribbons shows some nonlinearity such as periodic trend when changing the defect location. It implies the chirality of zigzag graphene nanoribbons. In addition, phonon spectrum of atoms on the sides of the model is calculated. The results suggest the effect is greatly influenced by boundary scattering.

[1]  Shih-Kai Chien,et al.  Influence of hydrogen functionalization on thermal conductivity of graphene: Nonequilibrium molecular dynamics simulations , 2011 .

[2]  Sang Wook Lee,et al.  Thermal conductivity of suspended pristine graphene measured by Raman spectroscopy , 2011, 1103.3337.

[3]  C. N. Lau,et al.  PROOF COPY 020815APL Extremely high thermal conductivity of graphene: Prospects for thermal management applications in nanoelectronic circuits , 2008 .

[4]  Alexander A. Balandin,et al.  Phonon thermal conduction in graphene: Role of Umklapp and edge roughness scattering , 2009 .

[5]  C. N. Lau,et al.  Thickness-dependent thermal conductivity of encased graphene and ultrathin graphite. , 2010, Nano letters.

[6]  Haiying Yang,et al.  Effect of triangular vacancy defect on thermal conductivity and thermal rectification in graphene nanoribbons , 2013 .

[7]  Yue-Tzu Yang,et al.  Thermal conductivity and thermal rectification in carbon nanotubes with geometric variations of doped nitrogen: Non-equilibrium molecular dynamics simulations , 2010 .

[8]  Junyong Kang,et al.  Thermal conductivity of isotopically modified graphene. , 2011, Nature Materials.

[9]  Alexander A. Balandin,et al.  Thermal Properties of Isotopically Engineered Graphene , 2011, 1112.5752.

[10]  K. Novoselov,et al.  A roadmap for graphene , 2012, Nature.

[11]  S. Ahzi,et al.  Nitrogen doping and curvature effects on thermal conductivity of graphene: A non-equilibrium molecular dynamics study , 2012 .

[12]  SUPARNA DUTTASINHA,et al.  Graphene: Status and Prospects , 2009, Science.

[13]  Juekuan Yang,et al.  Molecular dynamics simulation of thermal conductivity of single-wall carbon nanotubes , 2006 .

[14]  Jiuning Hu,et al.  Thermal conductivity and thermal rectification in graphene nanoribbons: a molecular dynamics study. , 2009, Nano letters.

[15]  Rong Tian,et al.  Anomalous heat conduction behavior in thin finite-size silicon nanowires , 2010, Nanotechnology.

[16]  A. Balandin,et al.  Two-dimensional phonon transport in graphene , 2012, Journal of physics. Condensed matter : an Institute of Physics journal.

[17]  C. N. Lau,et al.  Superior thermal conductivity of single-layer graphene. , 2008, Nano letters.

[18]  A. Balandin.  Thermal properties of graphene and nanostructured carbon materials. , 2011, Nature materials.

[19]  Baowen Li,et al.  Thermal rectification in carbon nanotube intramolecular junctions: Molecular dynamics calculations , 2007, 0707.4241.

[20]  C. L. Tien,et al.  Molecular Dynamics Study of Solid Thin-Film Thermal Conductivity , 1998, Heat Transfer.

[21]  Ning Wei,et al.  Strain engineering of thermal conductivity in graphene sheets and nanoribbons: a demonstration of magic flexibility , 2011, Nanotechnology.

[22]  Alexander A Balandin,et al.  Anomalous size dependence of the thermal conductivity of graphene ribbons. , 2012, Nano letters.

[23]  Daining Fang,et al.  Mechanical and thermal transport properties of graphene with defects , 2011 .

[24]  B. Ai,et al.  Chirality- and thickness-dependent thermal conductivity of few-layer graphene: a molecular dynamics study , 2011, 1111.5611.

[25]  Interface thermal resistance between dissimilar anharmonic lattices. , 2005, Physical review letters.

[26]  Carl W. Magnuson,et al.  Raman measurements of thermal transport in suspended monolayer graphene of variable sizes in vacuum and gaseous environments. , 2011, ACS nano.