98 citations · 531 across the 27 of their papers we have counts for
17 papers · 1 filter
Accurate and efficient localized basis sets for two-dimensional materials
Daniel Bennett, Michele Pizzochero, Javier Junquera +1
First-principles density functional theory (DFT) codes which employ a localized basis offer advantages over those which use plane-wave bases, such as better scaling with system siz…
Engineering Interfacial Charge Transfer through Modulation Doping for 2D Electronics
Raagya Arora, Ariel R. Barr, Daniel T. Larson +2
Two-dimensional (2D) semiconductors are likely to dominate next-generation electronics due to their advantages in compactness and low power consumption. However, challenges such as…
2D Nitride Ordered Alloys: A Novel Class of Ultra-Wide Bandgap Semiconductors
Raagya Arora, Ariel R. Barr, Daniel Bennett +3
Ultra-wide bandgap (UWBG) semiconductors are poised to transform power electronics by surpassing the capabilities of established wide bandgap materials, such as GaN and SiC, owing…
One-Dimensional Moiré Physics and Chemistry in Heterostrained Bilayer Graphene
Gabriel R. Schleder, Michele Pizzochero, Efthimios Kaxiras
Twisted bilayer graphene (tBLG) has emerged as a promising platform to explore exotic electronic phases. However, the formation of moiré patterns in tBLG has thus far been confined…
Dirac half-semimetallicity and antiferromagnetism in graphene nanoribbon/hexagonal boron nitride heterojunctions
Nikita V. Tepliakov, Ruize Ma, Johannes Lischner +3
Half-metals have been envisioned as active components in spintronic devices by virtue of their completely spin-polarized electrical currents. Actual materials hosting half-metallic…
Semiclassical Electron and Phonon Transport from First Principles: Application to Layered Thermoelectrics
Anderson S. Chaves, Michele Pizzochero, Daniel T. Larson +2
Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their performance being governed by…
Domain-dependent surface adhesion in twisted few-layer graphene: Platform for moiré-assisted chemistry
Valerie Hsieh, Dorri Halbertal, Nathan R. Finney +13
Twisted van der Waals multilayers are widely regarded as a rich platform to access novel electronic phases, thanks to the multiple degrees of freedom such as layer thickness and tw…
Hydrogen Atoms on Zigzag Graphene Nanoribbons: Chemistry and Magnetism Meet at the Edge
Michele Pizzochero, Efthimios Kaxiras
Although the unconventional -magnetism at the zigzag edges of graphene holds promise for a wide array of applications, whether and to what degree it plays a role in their chemis…
Electrically Induced Dirac Fermions in Graphene Nanoribbons
Michele Pizzochero, Nikita V. Tepliakov, Arash A. Mostofi +1
Graphene nanoribbons are widely regarded as promising building blocks for next-generation carbon-based devices. A critical issue to their prospective applications is whether and to…
Edge Disorder in Bottom-Up Zigzag Graphene Nanoribbons: Implications for Magnetism and Quantum Electronic Transport
Michele Pizzochero, Gabriela Borin Barin, Kristiāns Čerņevičs +4
We unveil the nature of the structural disorder in bottom-up zigzag graphene nanoribbons along with its effect on the magnetism and electronic transport on the basis of scanning pr…
Light Induced Electron Spin Resonance Properties of van der Waals CrX3 (X = Cl, I) Crystals
S. R. Singamaneni, L. M. Martinez, J. Niklas +5
The research on layered van der Waals (vdW) magnets is rapidly progressing owing to exciting fundamental science and potential applications. In bulk crystal form, CrCl3 is a vdW an…
Quantum Electronic Transport Across "Bite" Defects in Graphene Nanoribbons
Michele Pizzochero, Kristiāns Čerņevičs, Gabriela Borin Barin +4
On-surface synthesis has recently emerged as an effective route towards the atomically precise fabrication of graphene nanoribbons of controlled topologies and widths. However, whe…
Structural phase transition and bandgap control through mechanical deformation in layered semiconductors 1T-ZrX2 (X = S, Se)
Edoardo Martino, David Santos-Cottin, Florian Le Mardele +10
Applying elastic deformation can tune a material physical properties locally and reversibly. Spatially modulated lattice deformation can create a bandgap gradient, favouring photo-…
Atomic-scale defects in the two-dimensional ferromagnet CrI from first principles
Michele Pizzochero
The family of atomically thin magnets holds great promise for a number of prospective applications in magneto-optoelectronics, with CrI arguably being its most prototypical mem…
Single-layer -MoS under electron irradiation from molecular dynamics
Michele Pizzochero, Oleg V. Yazyev
Irradiation with high-energy particles has recently emerged as an effective tool for tailoring the properties of two-dimensional transition metal dichalcogenides. In order to carry…
Point defects in the 1 and 2 phases of single-layer MoS: A comparative first-principles study
Michele Pizzochero, Oleg V. Yazyev
The metastable 1 phase of layered transition metal dichalcogenides has recently attracted considerable interest due to electronic properties, possible topological electronic ph…
Highly-Oriented Atomically Thin Ambipolar MoSe Grown by Molecular Beam Epitaxy
Ming-Wei Chen, Dmitry Ovchinnikov, Sorin Lazar +9
Transition metal dichalcogenides (TMDCs), together with other two-dimensional (2D) materials have attracted great interest due to the unique optical and electrical properties of at…