Analysis and simulation of opto-electronics characterization of two-dimensional Janus monolayers for energy applications

Abstract

First-principles simulations are conducted to investigate the absorption and optoelectronic efficacy of molybdenum–sulfur–selenium, referred to here as MoSSe, and molybdenum–sulfur–oxygen, referred to here as MoSO, Janus monolayers. The materials MoSSe and MoSO demonstrate characteristics of semiconductors, as they possess bandgaps of 2.00 eV (direct) and 1.61 eV (indirect), respectively. This property renders them highly suitable for efficient light absorption. The efficiency of absorption of the device was calculated for the MoSSe and MoSO families, leading to the observation that these material families demonstrate a broad absorption range spanning from the infrared to the ultraviolet regions of the electromagnetic spectrum. This finding represents a novel discovery. Furthermore, the design as a topmost cell is particularly attractive due to its exceptional device absorption efficiency and broader bandgap. This particular family ensures that its band edges remain in alignment with the water-redox potentials. Molybdenum sulfide and molybdenum selenide exhibit promising potential as photocatalysts and in optoelectronic device applications. This is attributed to their appealing photocatalytic properties and notable efficiency in absorbing light for the purpose of water splitting.