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Long-range electrostatic contribution to the electron-phonon couplings and mo...
Charge transport plays a crucial role in manifold potential applications of two-dimensional materials, including field effect transistors, solar cells, and transparent... -
Relative abundance of Z2 topological order in exfoliable two-dimensional insu...
Quantum spin Hall insulators (QSHIs) make up a class of two-dimensional materials with a finite electronic band gap in the bulk and gapless helical edge states. Some of the... -
Prediction of phonon-mediated superconductivity with high critical temperatur...
Two-dimensional superconductors attract great interest both for their fundamental physics and for their potential applications, especially in the rapidly growing field of... -
General invariance and equilibrium conditions for lattice dynamics in 1D, 2D,...
The long-wavelength behavior of vibrational modes plays a central role in carrier transport, phonon-assisted optical properties, superconductivity, and thermomechanical and... -
High throughput inverse design and Bayesian optimization of functionalities: ...
The development of spintronic devices demands the existence of materials with some kind of spin splitting (SS). In this work, we have built a database of ab initio calculated SS... -
Controlling the quantum spin Hall edge states in two-dimensional transition m...
Two-dimensional transition metal dichalcogenides (TMDs) of Mo and W in their 1T′ crystalline phase host the quantum spin Hall (QSH) insulator phase. We address the electronic... -
Profiling novel high-conductivity 2D semiconductors
When complex mechanisms are involved, pinpointing high-performance materials within large databases is a major challenge in materials discovery. We focus here on phonon-limited... -
Valley-Engineering Mobilities in Two-Dimensional Materials
Two-dimensional materials are emerging as a promising platform for ultrathin channels in field-effect transistors. To this aim, novel high-mobility semiconductors need to be... -
Magnetic exchange interactions in monolayer CrI₃ from many-body wavefunction ...
The marked interplay between the crystalline, electronic, and magnetic structure of atomically thin magnets has been regarded as the key feature for designing next-generation... -
Valley-Engineering Mobilities in Two-Dimensional Materials
Two-dimensional materials are emerging as a promising platform for ultrathin channels in field-effect transistors. To this aim, novel high-mobility semiconductors need to be... -
2‐D materials for ultrascaled field-effect transistors: one hundred candidate...
Due to their remarkable properties, single-layer 2-D materials appear as excellent candidates to extend Moore’s scaling law beyond the currently manufactured silicon FinFETs.... -
Four- and twelve-band low-energy symmetric Hamiltonians and Hubbard parameter...
A computationally efficient workflow for obtaining low-energy tight-binding Hamiltonians for twisted bilayer graphene, obeying both crystal and time-reversal symmetries is... -
Symmetry-based computational search for novel binary and ternary 2D materials
We present a symmetry-based exhaustive approach to explore the structural and compositional richness of two-dimensional materials. We use a combinatorial engine' that constructs... -
Relative Abundance of Z2 Topological Order in Exfoliable Two-Dimensional Insu...
Quantum spin Hall insulators (QSHIs) make up a class of two-dimensional materials with a finite electronic band gap in the bulk and gapless helical edge states. Some of the...
