5 papers
Effects of Structural Distortions on the Electronic Structure of T-type Transition Metal Dichalcogenides
Daniel T. Larson, Wei Chen, Steven B. Torrisi +3
Single-layer transition metal dichalcogenides (TMDCs) can adopt two distinct structures corresponding to different coordination of the metal atoms. TMDCs adopting the T-type struct…
Electronic structure calculations of twisted multi-layer graphene superlattices
Georgios A. Tritsaris, Stephen Carr, Ziyan Zhu +6
Quantum confinement endows two-dimensional (2D) layered materials with exceptional physics and novel properties compared to their bulk counterparts. Although certain two- and few-l…
Two-Dimensional Forms of Robust CO Reduction Photocatalysts
Steven B. Torrisi, Arunima K. Singh, Joseph H. Montoya +2
Novel photoelectrocatalysts that use sunlight to power the CO reduction reaction will be crucial for carbon-neutral power and energy-efficient industrial processes. Scalable ph…
On-the-Fly Active Learning of Interpretable Bayesian Force Fields for Atomistic Rare Events
Jonathan Vandermause, Steven B. Torrisi, Simon Batzner +4
Machine learned force fields typically require manual construction of training sets consisting of thousands of first principles calculations, which can result in low training effic…
Relaxation and Domain Formation in Incommensurate 2D Heterostructures
Stephen Carr, Daniel Massatt, Steven B. Torrisi +3
We introduce configuration space as a natural representation for calculating the mechanical relaxation patterns of incommensurate two-dimensional (2D) bilayers, bypassing supercell…