62 citations · 179 across the 4 of their papers we have counts for
10 papers
Structures of bulk hexagonal post-transition-metal chalcogenides from dispersion-corrected density-functional theory
S. J. Magorrian, V. Zolyomi, N. D. Drummond
We use dispersion-corrected density-functional theory to determine the relative energies of competing polytypes of bulk layered hexagonal post-transition-metal chalcogenides, to se…
Piezoelectric networks and ferroelectric moiré superlattice domains in twistronic WS/MoS and WSe/MoSe bilayers
V. V. Enaldiev, F. Ferreira, S. J. Magorrian +1
Twistronic van der Waals heterostrutures offer exciting opportunities for engineering optoelectronic properties of nanomaterials. Here, we use multiscale modeling to study trapping…
Ghost anti-crossings caused by interlayer umklapp hybridization of bands in 2D heterostructures
Abigail J. Graham, Johanna Zultak, Matthew J. Hamer +13
In two-dimensional heterostructures, crystalline atomic layers with differing lattice parameters can stack directly one on another. The resultant close proximity of atomic lattices…
Broken mirror symmetry in excitonic response of reconstructed domains in twisted MoSe/MoSe bilayers
Jiho Sung, You Zhou, Giovanni Scuri +15
Structural engineering of van der Waals heterostructures via stacking and twisting has recently been used to create moiré superlattices, enabling the realization of new optical and…
Crossover from weakly indirect to direct excitons in atomically thin films of InSe
Adrián Ceferino, Kok Wee Song, Samuel J. Magorrian +2
We perform a theory analysis of the spectra of the lowest energy and excited states of the excitons in few-layer atomically thin films of InSe taking into acco…
Stacking domains and dislocation networks in marginally twisted bilayers of transition metal dichalcogenides
V. V. Enaldiev, V. Zólyomi, C. Yelgel +2
We apply a multiscale modeling approach to study lattice reconstruction in marginally twisted bilayers of transition metal dichalcogenides (TMD). For this, we develop DFT-parametri…