Computational Design of Two-Dimensional Inorganic Materials for Optical and Energy Applications
Abstract
Similar to graphene, atomically-thin sheets of transition metal dichalcogenides (TMDs), another family of two-dimensional (20) materials, were recently manufactured. These materials have attracted great interest due to their unique electronic, optical and mechanical properties. However, to use these novel systems in the applications, the materials with the optimum characteristics should be designed. This can be achieved through a controllable introduction of impurities and defects. In this project, by using first-principles atomistic simulations, we will study the effects of doping and alloying on the electronic and optical properties of various 2D TMDs. We will further investigate how the properties can be tuned by stacking TMDs on top of each other, and assess the use ofTMDs heterostructures in electronics, photovoltaics, and energy applications. The project will be carried out in a close collaboration with several experimental groups, so that the theoretical predictions can be tested against the ellperimental data.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Jan 12, 2017
- Source ID
- W911NF1510606
Entities
People
- Arkady V. Krasheninnikov
Organizations
- Aalto University
- Army Contracting Command
- United States Army