1.2k citations · 3.6k across the 62 of their papers we have counts for
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Defect-Assisted Recombination in Semiconductors and Photovoltaic Device Parameters from First Principles
Jiban Kangsabanik, Kristian S. Thygesen
We introduce a method to calculate defect-assisted Shockley-Read-Hall (SRH) recombination rates in imperfect semiconductors from first principles. The method accounts for the stead…
Predicting aqueous and electrochemical stability of 2D materials from extended Pourbaix analyses
Stefano Americo, Ivano E. Castelli, Kristian S. Thygesen
A key challenge for computational discovery of electrocatalytic materials is the reliable prediction of thermodynamic stability in aqueous environment and under different electroch…
Self-consistent layer-projected scissors operator for band structures of complex 2D van der Waals materials
Dario A. Leon, Mikael Kuisma, Mikkel Ohm Sauer +6
We introduce a computationally efficient method to calculate the quasiparticle (QP) band structure of general van der Waals (vdW) heterostructures. A layer-projected scissors (LAPS…
Accelerating point defect photo-emission calculations with machine learning interatomic potentials
Kartikeya Sharma, Antoine Loew, Haiyuan Wang +4
We introduce a computational framework leveraging universal machine learning interatomic potentials (MLIPs) to dramatically accelerate the calculation of photoluminescence (PL) spe…
The 2D Materials Roadmap
Wencai Ren, Peter Bøggild, Joan Redwing +70
Over the past two decades, 2D materials have rapidly evolved into a diverse and expanding family of material platforms. Many members of this materials class have demonstrated their…
Roadmap for Photonics with 2D Materials
F. Javier García de Abajo, D. N. Basov, Frank H. L. Koppens +145
Triggered by the development of exfoliation and the identification of a wide range of extraordinary physical properties in self-standing films consisting of one or few atomic layer…