Ethan Shapera

My current work focuses on developing code to use bulk material data from
the Materials Project database to characterize the electronic and optical
properties of semiconductor heterojunctions. We have already found that the
available data can be used to estimate the charge neutrality level of
semiconductors. The next step in progress is to calculate excited state
properties such as effective electron and hole masses and exciton binding
energies. Through collaboration with experimentalists, we seek to produce a
materials selection toolkit which will aid experimental and computational
development of electronic heterostructures. We envision
building this into a self-evolving, publicly accessible database for collecting
experimental and theoretical results. The database will be further developed
into an infrastructure that automatically analyzes existing data to derive
parameters for multi-scale modeling, fills existing gaps automatically and
performs uncertainty quantification.