Prediction of the Abnormal Properties in Monolayer alpha-AlxGa2-xO3
Prediction of the Abnormal Properties in Monolayer alpha-AlxGa2-xO3
复制标题
单层α-AlxGa2-xO3异常性质的预测
DOI：
10.1002/adts.202000102
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发表时间：
2020
影响因子：
3.3
通讯作者：
Huo Mingxue
中科院分区：
文献类型：
--
作者：
Wei Yidan;Liu Chaoming;Tsai Hsu-Sheng;Zhang Yanqing;Qi Chunhua;Ma Guoliang;Wang Tianqi;Huo Mingxue
本研究基于第一性原理和分子动力学计算，预测了具有非范德华相互作用的从α - AlxGa2−xo3中脱落的新的二维单层。新的二维单层材料在电子、光学和热性能上与它们的母体材料有着巨大的差异，而这些性能可以通过Al和Ga的比例来有效地调节。特别是，在二维α‐AlxGa2−xo3相中，单层α‐alga3的热导率最高。该计算可以为在柔性器件的设计和开发过程中寻求具有可加工性，合适的光学和热性能的二维α‐AlxGa2−xo3提供基础。
The present work based on the first principle and molecular dynamics calculations predicts the new 2D monolayers exfoliated from α‐AlxGa2−xO3with non‐van der Waals interactions. The huge differences in electronic, optical, and thermal performances have been observed between the new 2D monolayers and their bulk parents, and these properties can effectively be tuned by the ratio of Al and Ga. In particular, the thermal conductivity of monolayer α‐AlGaO3is the highest among the 2D α‐AlxGa2−xO3phases. This calculation can be the basis for seeking the 2D α‐AlxGa2−xO3with machinability, suitable optical, and thermal performances during the design and development of flexible devices.