Tailoring Thermal Transport Property of Graphene through Oxygen Functionalization

被引:74
作者
Zhang, Hengji [1 ,2 ]
Fonseca, Alexandre F. [3 ,4 ]
Cho, Kyeongjae [1 ,2 ]
机构
[1] Univ Texas Dallas, Dept Mat Sci & Engn, Richardson, TX 75080 USA
[2] Univ Texas Dallas, Dept Phys, Richardson, TX 75080 USA
[3] UNESP Sao Paulo State Univ, Dept Phys, BR-17033360 Bauru, SP, Brazil
[4] Univ Estadual Campinas, Inst Fis Gleb Wataghin, UNICAMP, BR-13083859 Campinas, SP, Brazil
基金
巴西圣保罗研究基金会; 新加坡国家研究基金会;
关键词
NONEQUILIBRIUM MOLECULAR-DYNAMICS; BAND-GAP; CONDUCTIVITY; OXIDE; SIMULATIONS; REDUCTION; RECTIFIER; OXIDATION; FILMS; FIELD;
D O I
10.1021/jp4096369
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We compute thermal conductivity of graphene oxide at room temperature with molecular dynamics simulation. To validate our simulation model, we have investigated phonon scattering in graphene due to crystal boundary length and isotope defect, both of which are able to diagnose the behavior of long wavelength and short wavelength phonon scattering. Our simulation shows that thermal conductivity of pristine graphene has logarithmic divergence for the boundary length up to 2 pm. As compared with pristine graphene, thermal conductivity of graphene oxide can be reduced by a factor of 25 at low oxygen defect concentration. Moreover, we find that not only the concentration but also the configuration of the oxygen functional groups (e.g., hydroxyl, epoxide, and ether) has significant influence on the thermal conductivity. Through phonon mode analysis, phonon defect scattering as well as phonon localization are mainly responsible for the conspicuous reduced thermal conductivity. The simulation results have provided fundamental insight on how to precisely control thermal property of graphene oxide for thermal management and thermoelectric applications.
引用
收藏
页码:1436 / 1442
页数:7
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