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162 papers
Quantitative prediction of excitons in lattice-mismatched van der Waals heterostructures
Jakob Kjærulff Svaneborg, Mikkel Ohm Sauer, Amalie Helena Svaneborg +1
Accurate modeling of dielectric screening in van der Waals (vdW) heterostructures is essential for predicting photonic and optoelectronic properties - yet conventional first-princi…
Equivariant Graph Neural Networks Improve Optical Spectra Prediction for Materials Screening
Kasper Helverskov Petersen, François R J Cornet, Martin Ovesen +3
Scalable prediction of optical spectra is a critical component of high-throughput materials screening for optoelectronic applications such as solar cells. Existing surrogate models…
Defect Tolerance in Trigonal Selenium Photovoltaics
Jiban Kangsabanik, Kasper Tolborg, Thomas Olsen +1
Understanding how point defects fundamentally influence photovoltaic performance remains a central question for emerging wide-band gap absorbers. Trigonal selenium (t-Se) has recen…
BSE+ calculations for 2D materials: a unified description of excitons and plasmons
Amalie H. Svaneborg, and Kristian S. Thygesen
The Bethe-Salpeter equation (BSE) accurately describes low-energy optical spectra in materials with strong excitonic effects, but its high computational cost limits the number of e…
Bulk and surface electronic structure of MoAlB(010)
Gianmarco Gatti, Amalie H. Svaneborg, Wu Bing +11
The bulk and surface electronic structure of MoAlB(010) is studied by a combination of angle-resolved photoemission spectroscopy and density functional calculations. The observed b…
Large-scale Integration of Experimental and Computational Data for 2D Materials
Mohammad A. Akhound, Tara M. Boland, Mikkel O. Sauer +19
The past decade has seen rapid growth in the number of experimentally realized two-dimensional (2D) materials with diverse chemical and physical properties. However, information on…