Prediction of the Abnormal Properties in Monolayer α‐AlxGa2−xO3,Advanced Theory and Simulations

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Prediction of the Abnormal Properties in Monolayer α‐AlxGa2−xO3
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2020-09-16 , DOI: 10.1002/adts.202000102
Yidan Wei ₁ , Chaoming Liu _{1,

2} , Hsu‐Sheng Tsai _{2,

3} , Yanqing Zhang _{2,

3} , Chunhua Qi ₂ , Guoliang Ma _{2,

3} , Tianqi Wang ₂ , Mingxue Huo ₂

Affiliation

The present work based on the first principle and molecular dynamics calculations predicts the new 2D monolayers exfoliated from α‐Al_xGa₂₋_xO₃ with 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‐AlGaO₃ is the highest among the 2D α‐Al_xGa₂₋_xO₃ phases. This calculation can be the basis for seeking the 2D α‐Al_xGa₂₋_xO₃ with machinability, suitable optical, and thermal performances during the design and development of flexible devices.

中文翻译：

单层α-AlxGa2-xO3异常性质的预测

基于第一原理和分子动力学计算目前的工作预测新的2D单层从α-Al系剥离_X镓_2-_X ö ₃与非范德华相互作用。新型2D单层及其体层之间在电子，光学和热性能方面存在巨大差异，这些特性可以通过Al和Ga的比例有效地调整。特别是，单层α-AlGaO的导热系数₃是其中2D最高的α-Al _X镓_2-_X ö ₃相。该计算可以是用于求2D的α-Al的基础_X镓_2-_X ö₃在柔性设备的设计和开发过程中具有可加工性，合适的光学和热性能。

更新日期：2020-11-06

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