**Abstract Scope** |
To capture structure-property relationships and identify the best candidates for desired electronic applications, we need to generate large and rich structural and property data through high-throughput computational screening based on first-principles calculations. Our studies target two-dimensional transition metal dichalcogenides (2D-TMDs) for tunnel field-effect transistor (TFET) applications. Having the chemical formula MX2, where M is a transition metal and X is a chalcogen, many combinations are possible. We implemented first-principles approaches and Boltzmann transport theory, coupled with experiments, to screen the structures, electrical, phonon and thermal properties of approximately 200 TMD compounds, including pristine, doping, and heterostructuring. Atomic weight, radius, oxidation state and interfacial lattice mismatching control the properties. We will present the integrated first-principles approaches to quickly identify new 2D materials for electronic applications. |