Electronic Structures of Monolayer Binary and Ternary 2D Materials: MoS2, WS2, Mo1-xCrxS2, and W1-xCrxS2 Using Density Functional Theory Calculations

Two-dimensional (2D) materials with binary compounds, such as transition-metal chalcogenides, have emerged as complementary materials due to their tunable band gap and modulated electrical properties via the layer number. Ternary 2D materials are promising in nanoelectronics and optoelectronics. According to the calculation of density functional theory, in this work, we study the electronic structures of ternary 2D materials: monolayer Mo1-xCrxS2 and W1-xCrxS2. They are mainly based on monolayer molybdenum disulfide and tungsten disulfide and have tunable direct band gaps and work functions via the different mole fractions of chromium (Cr). Meanwhile, the Cr atoms deform the monolayer structures and increase their thicknesses. Induced by different mole fractions of Cr material, energy band diagrams, the projected density of states, and charge transfers are further discussed.

Automated summary

In this study, we investigate the electronic structures of ternary 2D materials (Mo1-xCrxS2 and W1-xCrxS2) containing transition metal chalcogenides. By controlling the mole fractions of chromium (Cr), the direct band gaps and work functions of these materials can be tuned. The presence of Cr atoms also leads to structural deformation and increased thickness of the monolayer structures.