Two Alliance PhD scholarships in computational materials modelling for sustainable energy storage - DTU Energy

We invite applications for two 3-year DTU Alliance PhD scholarships at DTU Energy. The positions connect advanced computational materials modelling with complementary experimental PhD projects at Tecnológico de Monterrey in Mexico and the University of Nairobi in Kenya.

Each DTU candidate will work in a joint international team, be co-supervised by both institutions, and complete a six-month research stay at the partner university. The projects address sustainable energy conversion and storage through atomistic simulation, electronic-structure theory, and data-driven modelling. Projects and responsibilities Position 1:

Photo-rechargeable solar batteries with Tecnológico de Monterrey You will model Bi-doped Sb2S3/g-C3N4 heterostructures that combine solar-energy conversion and electrochemical storage.

Using density functional theory, atomistic interface searches, defect calculations, and charge-transfer analysis, you will determine how composition, defects, band alignment, and interface structure control light harvesting, charge separation, storage, and recombination. Your predictions will guide synthesis, thin-film fabrication, and device testing by the partner PhD student at Tecnológico de Monterrey1 …