Mai 23, 2024 In Unkategorisiert
InterMat: Accelerating Band Offset Prediction in Semiconductor Interfaces with DFT and Deep Finding out
Digital Discovery, 2024, Accepted Manuscript
DOI: 10.1039/D4DD00031E, Paper
DOI: 10.1039/D4DD00031E, Paper
Open Access
  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
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
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