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Effect of Hubbard U corrections on the electronic and magnetic properties of 2D materials: A high-throughput study
Sahar Pakdel, Thomas Olsen, Kristian S. Thygesen
We conduct a systematic investigation of the role of Hubbard U corrections in electronic structure calculations of two-dimensional (2D) materials containing 3d transition metals. S…
Activating the Basal Plane of 2D Transition Metal Dichalcogenides via High-Entropy Alloying
Mohammad Amin Akhound, Karsten Wedel Jacobsen, Kristian Sommer Thygesen
Two-dimensional (2D) materials, such as transition metal dichalcogenides (TMDCs) in the 2H or 1T crystal phases, are promising (electro)catalyst candidates due to their high surfac…
Two-dimensional materials as ideal substrates for molecular quantum emitters
Haiyuan Wang, Nicolas Stenger, Peder Lyngby +3
The generation and manipulation of non-classical states of light is central to quantum technologies. Color centers in insulators have been extensively studied for single-photon gen…
Quadrupolar and dipolar excitons in symmetric trilayer heterostructures: Insights from first principles theory
Thorsten Deilmann, Kristian Sommer Thygesen
Excitons in van der Waals heterostructures come in many different forms. In bilayer structures, the electron and hole may be localized on the same layer or they may be separated fo…
Room temperature quantum emitters in van der Waals α-MoO3
Jeonghan Lee, Haiyuan Wang, Keun-Yeol Park +6
Quantum emitters in solid-state materials are highly promising building blocks for quantum information processing and communication science. Recently, single-photon emission from v…
Ab initio property characterisation of thousands of previously unknown 2D materials
Peder Lyngby, Kristian Sommer Thygesen
We perform extensive density functional theory (DFT) calculations to determine the stability and elementary properties of 4249 previously unexplored monolayer crystals. The monolay…