NEMO5: Predicting MoS2 heterojunctions

Molybdenum disulfide (MoS 2 ) is a promising 2D material since it has a finite band gap, and its electronic band structure depends on the layer thickness. The tunability of the gate voltage on band alignment of different MoS 2 layers is analyzed. For this purpose, the multipurpose nanodevice simulation tool NEMO5 was altered by several new features: electronic bandstructure calculations in maximally localized Wannier function (MLWF) representation and self-consistent charge calculations with subatomic electrostatic resolution.