Promising Photocatalysis in Two-dimension Confirmed by First-principles

Exceptional piezoelectricity, high thermal conductivity and stiffness and promising photocatalysis in two-dimensional MoSi2N4 family confirmed by first-principles.

For the firsttime we show that machine learning interatomic potentials trained over small supercells canbe employed to examine the flexoelectric and piezoelectric properties of complex structures.As the most exciting finding, WSi2N4, CrSi2N4 and MoSi2N4 are found to exhibit the highestpiezoelectric coefficients, outperforming all other-known 2D materials. Our results highlightthat MA2Z4 nanosheets not only undoubtedly outperform the transition metal dichalcogenidesgroup but also can compete with graphene in many applications in nanoelectronics,optoelectronic, energy storage/conversion and thermal management systems.

The original publication is available at

Read more and download the code from here:  

The work is done by the team  Prof. Xiaoying Zhuang


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