Related Experiment Video
Updated: May 23, 2026
13:56
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
High-throughput screening of two-dimensional multifunctional Janus M2X2via machine learning force fields
Haidi Wang1, Haonan Song1, Weiduo Zhu1
1School of Physics, Hefei University of Technology, Hefei, 230009, Anhui, China. chenzhao@hfut.edu.cn.
Physical Chemistry Chemical Physics : PCCP
|May 22, 2026
Summary
Researchers screened 15,428 Janus M2X2 monolayers using machine learning, identifying 7 stable candidates. Al2TeSe shows promise for piezoelectricity, ferroelectricity, and photocatalysis.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Two-dimensional (2D) Janus materials offer unique properties due to broken mirror symmetry.
- The vast compositional space of Janus materials hinders systematic discovery.
Purpose of the Study:
- To conduct a high-throughput, data-driven screening of Janus M2X2 monolayers.
- To identify novel 2D materials with desirable optoelectronic and electromechanical characteristics.
Main Methods:
- Designed and computationally screened 15,428 Janus M2X2 candidates.
- Employed a transfer-learning machine learning force field for structural stability prescreening.
- Utilized stepwise thermodynamic, dynamical, and mechanical filtering for stability assessment.
Main Results:
- Identified 7 stable Janus M2X2 monolayers meeting stability criteria.
- 6 of these exhibit semiconducting behavior with band gaps between 1.78 and 3.49 eV.
- Al2TeSe demonstrates significant in-plane piezoelectricity (d11 = 8.95 pm V-1), low-barrier ferroelectricity, and strong nonlinear optical response.
Conclusions:
- The study presents a systematic computational approach for exploring the chemical space of 2D materials.
- Janus M2X2 monolayers are identified as promising candidates for multifunctional electronic and optoelectronic applications.
- Al2TeSe shows potential for photocatalysis due to intrinsic dipole-induced charge separation and suitable band alignment.
