Xia Chongqun, Li Wu, Ma Dengke, Zhang Lifa
NNU-SULI Thermal Energy Research Center (NSTER) and Center for Quantum Transport and Thermal Energy Science (CQTES), School of Physics and Technology, Nanjing Normal University, Nanjing 210023, People's Republic of China.
Nanotechnology. 2020 Sep 11;31(37):375705. doi: 10.1088/1361-6528/ab97d0. Epub 2020 May 29.
Monolayer beryllium oxide (BeO), a new graphene-like metal oxide material, has attracted tremendous interest since it was demonstrated to have high dynamic, thermal, kinetic and mechanical stabilities in recent years. This discovery enriches the catalogue of 2D materials and paves the way for the exploration of relevant properties. In this work, the electronic and thermal properties of monolayer BeO are predicted by first-principles calculations. Compared with graphene and monolayer hexagonal boron nitride (h-BN), the monolayer BeO is an insulator and its electrons are highly localized around O and Be atoms (ionic nature). More importantly, the thermal conductivity of monolayer BeO is found to be 266 WmK at 300 K, which is lower than that of graphene and h-BN but higher than most other 2D materials. Further spectrum analysis reveals that 75% of the thermal conductivity of monolayer BeO is contributed by phonons with a frequency from 0 to 5.4 THz. With the characteristics of wide bandgap and high thermal conductivity, monolayer BeO shows great potential for applications in electronic device packages and Li-ion batteries.
单层氧化铍（BeO）是一种新型的类石墨烯金属氧化物材料，自近年来被证明具有高动态、热、动力学和机械稳定性以来，引起了极大的关注。这一发现丰富了二维材料的种类，并为相关性能的探索铺平了道路。在这项工作中，通过第一性原理计算预测了单层BeO的电子和热性能。与石墨烯和单层六方氮化硼（h-BN）相比，单层BeO是一种绝缘体，其电子高度定域在O和Be原子周围（离子性质）。更重要的是，发现单层BeO在300 K时的热导率为266 WmK，低于石墨烯和h-BN，但高于大多数其他二维材料。进一步的光谱分析表明，单层BeO热导率的75%由频率为0至5.4 THz的声子贡献。具有宽带隙和高导热率的特性，单层BeO在电子器件封装和锂离子电池应用中显示出巨大潜力。
