Thermal transport and thermoelectric properties of beta-graphyne nanostructures

Graphyne, an allotrope of graphene, is currently a hot topic in the carbon-based nanomaterials research community. Taking beta-graphyne as an example, we performed a comprehensive study of thermal transport and related thermoelectric properties by means of nonequilibrium Green's function (NEGF). Our simulation demonstrated that thermal conductance of beta-graphyne is only approximately 26% of that of the graphene counterpart and also shows evident anisotropy. Meanwhile, thermal conductance of armchair beta-graphyne nanoribbons (A-BGYNRs) presents abnormal stepwise width dependence. As for the thermoelectric property, we found that zigzag beta-graphyne nanoribbons (Z-BGYNRs) possess superior thermoelectric performance with figure of merit value achieving 0.5 at room temperature, as compared with graphene nanoribbons (~0.05). Aiming at obtaining a better thermoelectric coefficient, we also investigated Z-BGYNRs with geometric modulations. The results show that the thermoelectric performance can be enhanced dramatically (figure of merit exceeding 1.5 at room temperature), and such enhancement strongly depends on the width of the nanoribbons and location and quantity of geometric modulation. Our findings shed light on transport properties of beta-graphyne as high efficiency thermoelectrics. We anticipate that our simulation results could offer useful guidance for the design and fabrication of future thermoelectric devices.

[1]  Yijun Feng,et al.  Infrared carpet cloak designed with uniform silicon grating structure , 2009, 0910.4248.

[2]  A. Majumdar,et al.  Enhanced thermoelectric performance of rough silicon nanowires , 2008, Nature.

[3]  Hongyu Zhang,et al.  High Mobility and High Storage Capacity of Lithium in sp–sp2 Hybridized Carbon Network: The Case of Graphyne , 2011 .

[4]  Alexander A. Balandin,et al.  Effect of phonon confinement on the thermoelectric figure of merit of quantum wells , 1998 .

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

[6]  S. Datta.  Electronic transport in mesoscopic systems , 1995 .

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

[8]  A. Hirsch.  The era of carbon allotropes. , 2010, Nature materials.

[9]  Junhui Wang,et al.  Study on gas phase collisional deactivation of O2(a1Δg) by alkanes and alkenes. , 2013, The Journal of chemical physics.

[10]  Hadis Morkoç,et al.  Nonpolar m-plane GaN on patterned Si(112) substrates by metalorganic chemical vapor deposition , 2009 .

[11]  S. Paulson,et al.  Torsional electromechanical systems based on carbon nanotubes , 2012, Reports on progress in physics. Physical Society.

[12]  G. Gao,et al.  The transport properties and new device design: the case of 6,6,12-graphyne nanoribbons. , 2013, Nanoscale.

[13]  Yingyan Zhang,et al.  Mechanical properties of graphynes under tension: A molecular dynamics study , 2012 .

[14]  K. Novoselov,et al.  Giant intrinsic carrier mobilities in graphene and its bilayer. , 2007, Physical review letters.

[15]  Xiaolin Wei,et al.  Thermoelectric properties of gamma-graphyne nanoribbons and nanojunctions , 2013 .

[16]  Shu-shen Lu,et al.  On the thermoelectric transport properties of graphyne by the first-principles method. , 2013, The Journal of chemical physics.

[17]  Graphyne- and Graphdiyne-based Nanoribbons: Density Functional Theory Calculations of Electronic Structures , 2011, 1211.4310.

[18]  Robert Plana,et al.  Modeling of rf energy sensing and harvesting using the giant thermoelectric effect in carbon nanotubes , 2007 .

[19]  Mildred S. Dresselhaus,et al.  Effect of quantum-well structures on the thermoelectric figure of merit. , 1993, Physical review. B, Condensed matter.

[20]  Nonequilibrium Green's function approach to phonon transport in defective carbon nanotubes. , 2006, Physical review letters.

[21]  J. Zhong,et al.  Resonant splitting of phonon transport in periodic T-shaped graphene nanoribbons , 2010 .

[22]  Jian-Sheng Wang,et al.  Disorder enhances thermoelectric figure of merit in armchair graphane nanoribbons , 2009 .

[23]  Vincent Meunier,et al.  Enhanced thermoelectric figure of merit in assembled graphene nanoribbons , 2012 .

[24]  Zhigang Shuai,et al.  Electronic structure and carrier mobility in graphdiyne sheet and nanoribbons: theoretical predictions. , 2011, ACS nano.

[25]  Chien Ming Wang,et al.  A molecular dynamics investigation on thermal conductivity of graphynes , 2012 .

[26]  Mircea Dragoman,et al.  Giant thermoelectric effect in graphene , 2007 .

[27]  Ray H. Baughman,et al.  Structure‐property predictions for new planar forms of carbon: Layered phases containing sp2 and sp atoms , 1987 .

[28]  P. Dollfus,et al.  Enhanced thermoelectric properties in graphene nanoribbons by resonant tunneling of electrons , 2011 .

[29]  Jianxin Zhong,et al.  Thermal transport in graphyne nanoribbons , 2012 .

[30]  Jing Guo,et al.  A theoretical study on thermoelectric properties of graphene nanoribbons , 2009 .

[31]  H. Kosina,et al.  Engineering enhanced thermoelectric properties in zigzag graphene nanoribbons , 2012, 1203.2032.

[32]  F. Guinea,et al.  The electronic properties of graphene , 2007, Reviews of Modern Physics.

[33]  H. Sevinçli,et al.  Enhanced thermoelectric figure of merit in edge-disordered zigzag graphene nanoribbons , 2009, 0908.3207.

[34]  Shugo Suzuki,et al.  Optimized geometries and electronic structures of graphyne and its family , 1998 .

[35]  Absence of Intrinsic Spin Splitting in One-Dimensional Quantum Wires of Tetrahedral Semiconductors , 2011 .

[36]  A. L. Ivanovskii,et al.  Graphynes and graphdyines , 2013 .

[37]  Bin Zhang,et al.  Nanofracture in graphene under complex mechanical stresses , 2012 .

[38]  Francesc Viñes,et al.  Competition for graphene: graphynes with direction-dependent Dirac cones. , 2012, Physical review letters.

[39]  George S. Nolas,et al.  Thermoelectrics: Basic Principles and New Materials Developments , 2001 .

[40]  Lei Liu,et al.  A simple tight-binding model for typical graphyne structures , 2012 .

[41]  E. Pop,et al.  Thermal properties of graphene: Fundamentals and applications , 2012, 1301.6181.

[42]  R. Venkatasubramanian,et al.  Thin-film thermoelectric devices with high room-temperature figures of merit , 2001, Nature.

[43]  Steven W. Cranford,et al.  Mechanical properties of graphyne , 2011 .

[44]  B. Gu,et al.  Intrinsic anisotropy of thermal conductance in graphene nanoribbons , 2009, 0910.3267.

[45]  H. Kosina,et al.  Geometrical effects on the thermoelectric properties of ballistic graphene antidot lattices , 2011 .

[46]  Dan Liu,et al.  Thermal transport in suspended and supported few-layer graphene. , 2011, Nano letters.

[47]  J. Lü,et al.  Quantum thermal transport in nanostructures , 2008, 0802.2761.

[48]  M. P. Walsh,et al.  Quantum Dot Superlattice Thermoelectric Materials and Devices , 2002, Science.

[49]  Equivalence of two approaches for modeling ion permeation through a transmembrane channel with an internal binding site. , 2011, The Journal of chemical physics.

[50]  Yisong Zheng,et al.  Electronic properties of four typical zigzag-edged graphyne nanoribbons , 2013, Journal of physics. Condensed matter : an Institute of Physics journal.

[51]  M. Buongiorno Nardelli,et al.  Thermoelectric properties of graphene nanoribbons, junctions and superlattices , 2010, Journal of physics. Condensed matter : an Institute of Physics journal.

[52]  L. Bell.  Cooling, Heating, Generating Power, and Recovering Waste Heat with Thermoelectric Systems , 2008, Science.

[53]  Jinyang Xi,et al.  Carrier Mobility in Graphyne Should Be Even Larger than That in Graphene: A Theoretical Prediction. , 2013, The journal of physical chemistry letters.

[54]  Donald W. Brenner,et al.  A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons , 2002 .

[55]  N. Mingo.  Anharmonic phonon flow through molecular-sized junctions , 2006 .

[56]  Christopher W. Jones,et al.  Single-Walled Aluminosilicate Nanotubes with Organic-Modified Interiors , 2011 .

[57]  Qiang Sun,et al.  Electronic structures and bonding of graphyne sheet and its BN analog. , 2011, The Journal of chemical physics.