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 4000 W/mK at 100 K, 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% ...

中文翻译：

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纯和掺杂（B，N）石墨烯的晶格热导率

本文研究了硼和氮掺杂对声子诱导的石墨烯导热系数的影响。当必须评估掺硼和掺氮石墨烯的电子性能的有用性时，这项研究很重要。我们已经通过使用密度泛函微扰理论（DFPT）来计算原始/掺杂石墨烯的原子间力/力常数。通过在单模弛豫时间近似（RTA）下使用线性化的玻尔兹曼输运方程（LBTE）进行了导热系数计算。已发现原始石墨烯的热导率在100 K下约为4000 W / mK，随着温度的升高而逐渐降低。掺杂12时，热导率急剧降低96％至190 W / mK。5％的B，掺杂25％的B可降低99％至30 W / mK。当石墨烯掺有N时，导热率会降低至4 W / mK和55 W / mK（12.5％...