Monolayer beryllium oxide (BeO), a new graphene-like metal oxide material, has attracted great attention since it was reported in recent years and demonstrated to have high dynamic, thermal, kinetic and mechanic stabilities. This discovery enriches the catalogue of two-dimensional (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 atoms and Be atoms (ionic nature). At 300 K, the thermal conductivity of monolayer BeO is found to be 266 W/mK, which is lower than that of graphene and h-BN but higher than most other 2D materials. With the characteristics of wide band gap and high thermal conductivity, monolayer BeO shows great potential in applications of electronic device package and Li-ion batteries.

中文翻译：

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从第一性原理看单层氧化铍的电子和热性能

单层氧化铍（BeO）是一种新型的类石墨烯金属氧化物材料，近年来被报道并被证明具有很高的动态、热、动力学和机械稳定性，因此引起了极大的关注。这一发现丰富了二维 (2D) 材料的目录，并为探索相关特性铺平了道路。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 是绝缘体，其电子高度集中在 O 原子和 Be 原子周围（离子性质）。在 300 K 时，发现单层 BeO 的热导率为 266 W/mK，低于石墨烯和 h-BN，但高于大多数其他二维材料。