Two-dimensional Janus material MoS2(1-x)Se2x (0 < x < 1) for photovoltaic applications: A machine learning and density functional study

• Published in: Computational materials science Vol. 186; p. 109998
• Main Authors: Zhang, Guanhua, Yuan, Jianmei, Mao, Yuliang, Huang, Yunqing
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.01.2021
• Subjects: Density functional theory; Janus transition-metal dichalcogenides; Machine learning; Photoelectric conversion coefficient; Janus transition-metal dichalcogenides; Density functional theory; Photoelectric conversion coefficient; Machine learning

[Display omitted] •Random Forest method achieves a high precision in predicting the PCE of MoS2(1-x)Se2x (0<x<1).•A high PCE larger than 18% is found in MoS2(1-x)Se2x with Se concentrations varied from 32% to 96%.•MoS0.89Se1.11 has potential application in solar cell due to high optical absorp...