Benjamin Sanchez Lengeling edited Materials_Genome_Initiative_Molecular_Simulation__.md  almost 9 years ago

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# Proposal for  Materials Genome Initiative ## Molecular Simulation (MGI)  The MGI is designed to create a new era of policy, resources, and infrastructure that support U.S. institutions in the effort to discover, manufacture, and deploy advanced materials twice as fast, at a fraction of the cost.   This philosophy requires a tight coupling between computation, theory and experiment.  Subsequently, we will describe the work a project such as this would require if participating for a MGI grant.  ## Molecular Simulations  Combinatorically explore the defects and emerging properties between different interfaces of a CdTe PV.  There are is much experimental work on certain materials, but there is a wide possibility of combinations of different layers in the cell. Materials to search would be for the buffer layer, the back contacts and electron absorber. Bandgaps, energy defects, intermixed diffusion and junction matching would be explored  with aims of find candidate materials. While binary materials are heavily explored, ternary materials offer much potential for undiscovered emerging properties.  ## Device Optmization/Simulation  ## Experimental/Manufacturing improvements