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5 papers
QuantumATK: An integrated platform of electronic and atomic-scale modelling tools
Søren Smidstrup, Troels Markussen, Pieter Vancraeyveld +19
QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by professional software engineers in collaboration with academic researchers. While different…
Defect Tolerant Monolayer Transition Metal Dichalcogenides
Mohnish Pandey, Filip A. Rasmussen, Korina Kuhar +3
Localized electronic states formed inside the band gap of a semiconductor due to crystal defects can be detrimental to the material's optoelectronic properties. Semiconductors with…
Efficient many-body calculations of 2D materials using exact limits for the screened potential: Band gaps of MoS, hBN, and phosphorene
Filip A. Rasmussen, Per S. Schmidt, Kirsten T. Winther +1
Calculating the quasiparticle (QP) band structure of two-dimensional (2D) materials within the GW self-energy approximation has proven to be a rather demanding computational task.…
Simple Screened Hydrogen Model of Excitons in Two-Dimensional Materials
Thomas Olsen, Simone Latini, Filip Rasmussen +1
We present a generalized hydrogen model for the binding energies () of excitons in two-dimensional (2D) materials that sheds light on the fundamental differences between excit…
Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides
Filip Anselm Rasmussen, Kristian Sommer Thygesen
We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal…