InterMat: Accelerating Band Offset Prediction in Semiconductor Interfaces with DFT and Deep Finding out

Digital Discovery, 2024, Accepted Manuscript
DOI: 10.1039/D4DD00031E, Paper

Open Access

&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Kamal Choudhary, Kevin Garrity
We introduce a computational framework (InterMat) to predict band offsets of semiconductor interfaces using density functional theory (DFT) and graph neural networks (GNN). As a first step, we benchmark OptB88vdW…
The content of this RSS Feed (c) The Royal Society of Chemistry