Accelerated Discovery of Two-Dimensional Optoelectronic Octahedral Oxyhalides via High-Throughput Ab Initio Calculations and Machine Learning

Accelerated Discovery of Two-Dimensional Optoelectronic Octahedral Oxyhalides via High-Throughput Ab Initio Calculations and Machine Learning

Xing-Yu Ma1, James P. Lewis2,3,4, Qing-Bo Yan5*, Gang Su1,6*

1School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049, China.

2Department of Physics and Astronomy, West Virginia University, Morgantown, West Virginia 26506-6315, United States

3State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, Shanxi 030001, China

4Beijing Advanced Innovation Center for Materials Genome Engineering, Beijing Information S&T University, Beijing 101400, China

5Center of Materials Science and Optoelectronics Engineering, College of Materials Science and Optoelectronic Technology, University of Chinese Academy of Sciences, Beijing 100049, China.

6Kavli Institute for Theoretical Sciences, and CAS Center of Excellence in Topological Quantum Computation, University of Chinese Academy of Sciences, Beijing 100190, China

ABSTRACT: Traditional trial-and-error methods are obstacles for large-scale searching of new optoelectronic materials. Here, we introduce a method combining high-throughput ab initio calculations and machine-learning approaches to predict two-dimensional octahedral oxyhalides with improved optoelectronic properties. We develop an effective machine-learning model based on an expansive dataset generated from density functional calculations including the geometric and electronic properties of 300 two-dimensional octahedral oxyhalides. Our model accelerates the screening of potential optoelectronic materials of 5,000 two-dimensional octahedral oxyhalides. The distorted stacked octahedral factors proposed in our model play essential roles in the machine-learning prediction. Several potential two-dimensional optoelectronic octahedral oxyhalides with moderate band gaps, high electron mobilities, and ultrahigh absorbance coefficients are successfully hypothesized.