16 papers · 1 filter
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…
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…
Rigorous foundations of the effective mass approximation: analyticity and symmetry of band extrema
Jakob Kjærulff Svaneborg, Jakob Kjærulff Svaneborg, Kristian Sommer Thygesen
The effective mass approximation is widely used across models of carrier transport, optical response, and excitons in semiconductors and insulators, but its validity hinges on the…
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…
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…