104 citations · 182 across the 3 of their papers we have counts for
3 papers
Efficient Estimation of Band Gaps in Transition-Metal Oxides and Chalcogenides using Density Functional Theory
Wenqing Li, Christian F. J. Walther, Agnieszka Kuc +1
The performance of two modern density-functionals, HSE06 and TB-mBJ, on predicting electronic structures of metal oxides, chalcogenides and nitrides, is studied in terms of band ga…
From Layers to Nanotubes: Transition Metal Disulfides TMS2
Nourdine Zibouche, Agnieszka Kuc, Thomas Heine
MoS2 and WS2 layered transition-metal dichalcogenides are indirect band gap semiconductors in their bulk forms. Thinned to a monolayer, they undergo a transition and become direct…
Graphene nanoflakes - structural and electronic properties
Agnieszka Kuc, Thomas Heine, Gotthard Seifert
The structures, cohesive energies and HOMO-LUMO gaps of graphene nanoflakes and corresponding polycyclic aromatic hydrocarbons for a large variety of size and topology are investig…