半导体Janus和非Janus金刚石的高热导率
High thermal conductivity in semiconducting Janus and non-Janus diamanes
摘要：
最近，F-二金刚烷单分子层是通过双层石墨烯的沉积而实验实现的。在这项工作中，我们精心探索的电子和热导率响应的二烷晶格的同或杂官能团，包括：非Janus C2 H，C2F和C2Cl二烷和Janus对应的C4 HF，C4 HCl和C4 FCl。值得注意的是，C_2H，C_2F，C_2Cl，C_4HF，C_4HCl和C_4FCl金刚烷显示出不同的电子带隙，分别为3.86，5.68，2.42，4.17，0.86和2.05 eV。使用Boltzmann输运方程的完全迭代解获得金刚石纳米片的热导率，通过采用机器学习原子间势获得非谐力常数来大幅加速计算。根据我们的结果，石墨烯和C2 H、C2 F、C2 Cl、C4 HF、C4 HCl和C4 FCl二金刚石单层的室温晶格热导率估计分别为3636、1145、377、146、454、244和196 W/mK。深入探讨了官能团对二金刚石纳米片导热性能的影响机理。我们的研究结果突出了功能基团的电子和热传导响应的金刚石纳米片的实质性作用。
英文摘要：
Most recently, F-diamane monolayer was experimentally realized by the fluorination of bilayer graphene. In this work we elaborately explore the electronic and thermal conductivity responses of diamane lattices with homo or hetero functional groups, including: non-Janus C2H, C2F and C2Cl diamane and Janus counterparts of C4HF, C4HCl and C4FCl. Noticeably, C2H, C2F, C2Cl, C4HF, C4HCl and C4FCl diamanes are found to show electronic diverse band gaps of, 3.86, 5.68, 2.42, 4.17, 0.86, and 2.05 eV, on the basis of HSE06 method estimations. The thermal conductivity of diamane nanosheets was acquired using the full iterative solutions of the Boltzmann transport equation, with substantially accelerated calculations by employing machine-learning interatomic potentials in obtaining the anharmonic force constants. According to our results, the room temperature lattice thermal conductivity of graphene and C2H, C2F, C2Cl, C4HF, C4HCl and C4FCl diamane monolayers are estimated to be 3636, 1145, 377, 146, 454, 244 and 196 W/mK, respectively. The underlying mechanisms resulting in significant effects of functional groups on the thermal conductivity of diamane nanosheets were thoroughly explored. Our results highlight the substantial role of functional groups on the electronic and thermal conduction responses of diamane nanosheets.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
