Computational Study of Growth, Morphology and Electronic Properties of Two-Dimensional Materials for Energy and Electronics Applications

Two-dimensional (2D) materials possess non-trivial properties due to quantum confinement effect, advancing our understanding of fundamental physics. Also, they can benefit people’s lives through applications, for instance in energy storage and conversion, environmental protection and so on. In recent years, artificial intelligence (AI) techniques, such as machine learning (ML), are blooming and can accelerate the design and discovery of materials. In this talk, I will present our works on growth, morphology and electronic properties of materials using computational methods, including density functional theory (DFT) calculations and ML, specifically: growth and electronic properties of borophene, equilibrium shapes of low-symmetric 2D materials, and electro-chemical properties of graphene oxides.

Acknowledgements:

We acknowledge funding from the National Science Foundation MRSEC program No. DMR-2308691 and Major Research Instrumentation program No. 2117896, funding from the Department of Energy the Basic Energy Sciences program No. DE-SC0012547 and No. DEAC02- 06CH11357, funding from U.S. Army Research Office the Electronics Division W911NF-16-1-0255. Use of the Center for Nanoscale Materials, an Office of Science user facility, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357.