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Prediction of the Abnormal Properties in Monolayer α‐Al x Ga 2− x O 3
Author(s) -
Wei Yidan,
Liu Chaoming,
Tsai HsuSheng,
Zhang Yanqing,
Qi Chunhua,
Ma Guoliang,
Wang Tianqi,
Huo Mingxue
Publication year - 2020
Publication title -
advanced theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.068
H-Index - 17
ISSN - 2513-0390
DOI - 10.1002/adts.202000102
Subject(s) - monolayer , van der waals force , materials science , thermal , thermal conductivity , crystallography , machinability , work (physics) , condensed matter physics , nanotechnology , molecule , chemistry , physics , thermodynamics , metallurgy , composite material , organic chemistry , machining
The present work based on the first principle and molecular dynamics calculations predicts the new 2D monolayers exfoliated from α‐Al x Ga 2− x O 3 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‐AlGaO 3 is the highest among the 2D α‐Al x Ga 2− x O 3 phases. This calculation can be the basis for seeking the 2D α‐Al x Ga 2− x O 3 with machinability, suitable optical, and thermal performances during the design and development of flexible devices.