To improve material properties, nanostructuring, doping or creating heterostruture are the common methods. Studies of those process influences offer an opportunity to explore new structure-property relationships and generate new materials. Two-dimensional transition metal dichalcogenides (2D-TMDs) are of interest due to novel electronic and thermoelectric properties. Having the chemical formula MX2, where M is a transition metal and X is a chalcogen, many combinations are possible. We applied economic and environmental criteria to narrow down from 62 to 18 potential compounds. We then implemented first-principles approach and Boltzmann transport theory, coupled with experiments, to screen electrical and thermal properties for 18 TMDs. Key factors were identified for desired performance. Substitutional doping and heterostructure effects were also explored. Atomic weight, radius, oxidation state and interfacial lattice mismatching control the properties. We will present a new and quick computational screening approach to identify new 2D materials for electronic and energy applications.