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Gas Sensing and Thermal Transport Through Carbon-Nanotube-Based Nanodevices

  • Y. Pouillon
  • A. Pérez Paz
  • J. Mäklin
  • N. Halonen
  • Y. Leroy
  • D. Mowbray
  • J.M. García Lastra
  • G. Tóth
  • K. Kordás
  • Z. Kónya
  • Á. Kukovecz
  • A. Rubio
Chapter
Part of the Challenges and Advances in Computational Chemistry and Physics book series (COCH, volume 16)

Abstract

Designing nanoscale devices, such as gas sensors and thermal dissipators, is challenging at multiple levels. Exploring their properties through combined experimental and theoretical collaborations is a valuable approach that expands the understanding of their peculiarities and allows for the optimization of the design process. In order to select the most relevant functional molecules for carbon-based gas sensors, and provide the best sensitivity and selectivity possible, we study the electronic transport properties of functionalized carbon nanotubes (CNTs), both through experiments and theoretical calculations. The measurements are carried out both in argon and synthetic air, using CO, NO, and H2S as test cases, with carboxyl-functionalized CNTs. The calculations, performed in the framework of density functional theory, consider both metallic and semi-conducting prototype CNTs, with respective chiralities (6,6) and (7,0), exploring a broader range of functional molecules and gases. The behavior of individual carboxyl-functionalized CNTs deduced from the multiscale results consistently reflect what happens at a larger scale and provides useful insights regarding the experimental results. CNTs are excellent thermal conductors as well and show much promise as heat dissipators in microelectronics. However, in practice, thermal properties of CNTs are affected due to the unavoidable presence of defects and interface with the environment. We investigated these limitations using a multiscale approach. Using molecular dynamics simulations, here we investigate the heat flow across the interface of a (10,10) CNT with various substances, including air and water. We also analyzed computationally the impact of CNT defects on its thermal transport properties using first principles calculations.

Keywords

Quantum transport processesChemical sensorsDFT atomic and molecular physicsThermal properties of nanotubesDFT condensed matterElectronic transport in nanotubes Electronic transport in nanocontacts 

Notes

Acknowledgement

We are grateful to Profs. S. Roth and V. Skakalova for very interesting discussions and helpful insights. The SGI/IZO-SGIker UPV/EHU (Arina cluster), supported by the Development and Innovation - Fondo Social Europeo, MCyT and Basque Government, is gratefully acknowledged for generous allocation of computational resources and high-quality user support, as well as the Red Española de Supercomputación. Y.P. and J.M.G.L. would like to thank the group of K. Thygesen for providing computational resources and assistance in running the transport code of ASE. We acknowledge financial support from the European Union through the FP7 project: “Thermal management with carbon nanotube architectures” (THEMA-CNT, contract number 228539), the European Research Council Advanced Grant DYNamo (ERC-2010-AdG - 267374) and European Commission projects CRONOS (Grant number 280879-2 CRONOS CP-FP7) and POCAONTAS (FP7-PEOPLE-2012-ITN.Project number 316633). We also received financial support from the Spanish Grants FIS2011-65702-C02-01 and PIB2010US-00652, as well as from the Ikerbasque foundation. Y.P. and A.R. acknowledge funding by the Spanish MEC (FIS2007-65702-C02-01), “Grupos Consolidados UPV/EHU del Gobierno Vasco” (IT-319-07 & IT578-13). Y.P. also acknowledges a contract funded by MICINN (PTA2008-0982-I) and ETORTEK-inanoGUNE (2009–2011).

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Copyright information

© Springer Science+Business Media Dordrecht 2014

Authors and Affiliations

  • Y. Pouillon
    • 1
  • A. Pérez Paz
    • 1
  • J. Mäklin
    • 2
  • N. Halonen
    • 2
  • Y. Leroy
    • 3
  • D. Mowbray
    • 1
  • J.M. García Lastra
    • 1
  • G. Tóth
    • 2
  • K. Kordás
    • 2
  • Z. Kónya
    • 4
  • Á. Kukovecz
    • 5
  • A. Rubio
    • 1
  1. 1.Nano-Bio Spectroscopy group and ETSF Scientific DevelopmentUniversidad del País Vasco, Centro de Física de Materiales CSIC-UPV/EHU-MPC and DIPCSan SebastiánSpain
  2. 2.Microelectronics and Materials Physics Laboratories, and EMPART Research Group of Infotech OuluUniversity of OuluOuluFinland
  3. 3.Laboratoire ICube-DESSP/MaCÉPVTélécom Physique StrasbourgIllkirch-GraffenstadenFrance
  4. 4.MTA-SZTE Reaction Kinetics and Surface Chemistry Research Group, Department of Applied and Environmental ChemistryUniversity of SzegedSzegedHungary
  5. 5.MTA-SZTE “Lendulet” Porous Nanocomposites Research Group, Department of Applied and Environmental ChemistryUniversity of SzegedSzegedHungary

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