First-Principle Based Modeling for Advancing 2D Electronics
Material Measurement Laboratory, Materials Science and Engineering Division
NIST only participates in the February and August reviews.
To design novel 2D materials and devices (e.g., sensors and transistors), we are interested in Density Functional Theory (DFT) and/or Tight Binding (TB) based modeling of phase diagrams, electronic-, and transport-properties in 2D-like materials, such as MoS2. An important part of this project will be the simulation of actual devices and the determination of how transport properties are affected by defects, impurities, and other realistic deviations from ideality. Because this project will be conducted in close collaboration with experimentalists, direct comparison with measured data will be possible; and modeling results will be used to interpret experimental data and to guide subsequent experimental work.