Machine Learning-Assisted Large-Area Preparation of MoS2 Materials

Abstract

Molybdenum disulfide (MoS2) is a layered transition metal-sulfur compound semiconductor that shows promising prospects for applications in optoelectronics and integrated circuits because of its low preparation cost, good stability and excellent physicochemical, biological and mechanical properties. MoS2 with high quality, large size and outstanding performance can be prepared via chemical vapor deposition (CVD). However, its preparation process is complex, and the area of MoS2 obtained is difficult to control. Machine learning (ML), as a powerful tool, has been widely applied in materials science. Based on this, in this paper, a ML Gaussian regression model was constructed to explore the growth mechanism of MoS2 material prepared with the CVD method. The parameters of the regression model were evaluated by combining the four indicators of goodness of fit (r2), mean squared error (MSE), Pearson correlation coefficient (p) and p-value (p_val) of Pearson’s correlation coefficient. After comprehensive comparison, it was found that the performance of the model was optimal when the number of iterations was 15. Additionally, feature importance analysis was conducted on the growth parameters using the established model. The results showed that the carrier gas flow rate (Fr), molybdenum sulfur ratio (R) and reaction temperature (T) had a crucial impact on the CVD growth of MoS2 materials. The optimal model was used to predict the size of molybdenum disulfide synthesis under 185,900 experimental conditions in the simulation dataset so as to select the optimal range for the synthesis of large-size molybdenum disulfide. Furthermore, the model prediction results were verified through literature and experimental results. It was found that the relative error between the prediction results and the literature and experimental results was small. These findings provide an effective solution to the preparation of MoS2 materials with a reduction in the time and cost of trial and error.

Machine learning assisted layer-controlled synthesis of MoS2

“…Machine learning, as an important research tool in the field of materials science, brought about numerous breakthroughs in materials science research. In terms of materials and devices, machine learning was utilized for the controllable fabrication of 2D materials, 25–28 optoelectronic functional materials 29,30 and electronic devices. 31 In the research of TMDs, machine learning can assist in the prediction of quantum yields of monolayer WS 2 , 32 the classification and localization of atomic dopants and defects in TMDs, such as WSe 2 , MoS 2 , V-doped WSe 2 , and V-doped MoS 2 .…”