论文标题
原始和掺杂（B，N）石墨烯的晶格导热率
Lattice thermal conductivity of pristine and doped (B,N) Graphene
论文作者
论文摘要
在本文中，已经研究了B和N掺杂对语音诱导石墨烯导热率的影响。当人们必须评估B和N掺杂石墨烯的电子性质的有用性时，这项研究很重要。我们通过使用密度功能扰动理论（DFPT）来计算原子间力=原始/掺杂石墨烯的力常数来进行计算。通过使用线性化的玻尔兹曼传输方程（LBTE）在单模弛豫时间近似（RTA）下使用线性化的玻尔兹曼传输方程（LBTE）进行了热导率计算。原始石墨烯的热导率在100K时为4000W/mk的阶，随着温度的升高逐渐降低。当用12.5％B掺杂并以25％B掺杂掺杂时，导热率急剧降低96％至190 W/MK，并降低99％至30 w/mk。当石墨烯与N掺杂时，热导率分别降低到4 W/MK和55 W/MK，分别为12.5％和25％的掺杂浓度。我们发现，掺杂石墨烯的热导率对温度变化的敏感性较小。还已经表明，石墨烯的热导率可以用掺杂调节，并且对掺杂浓度具有很强的依赖性。
In this paper, the effect of B and N doping on the phonon induced thermal conductivity of graphene has been investigated. This study is important when one has to evaluate the usefulness of electronic properties of B and N doped graphene. We have performed the calculations by employing density functional perturbation theory(DFPT) to calculate the inter-atomic forces=force constants of pristine/doped graphene. Thermal conductivity calculations have been carried out by making use of linearized Boltzmann transport equations (LBTE) under single-mode relaxation time approximation (RTA). The thermal conductivity of pristine graphene has been found to be of the order of 4000W/mK at 100K, which decreases gradually with an increase in temperature. The thermal conductivity decreases drastically by 96 % to 190 W/mK when doped with 12.5 % B and reduces by 99 % to 30 W/mK with 25 % B doping. When graphene is doped with N, the thermal conductivity decreases to 4 W/mK and 55 W/mK for 12.5 % and 25 % doping concentration, respectively. We have found that the thermal conductivity of doped graphene show less sensitivity to change in temperature. It has also been shown that the thermal conductivity of graphene can be tuned with doping and has a strong dependence on doping concentration.
