199 citations · 1k across the 35 of their papers we have counts for
8 papers · 1 filter
Atomic and electronic structure of two-dimensional Mo(1-x)WxS2 alloys
Xue Xia, Siow Mean Loh, Jacob Viner +8
Alloying enables engineering of the electronic structure of semiconductors for optoelectronic applications. Due to their similar lattice parameters, the two-dimensional semiconduct…
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…
Visualizing electrostatic gating effects in two-dimensional heterostructures
Paul V. Nguyen, Natalie C. Teutsch, Nathan P. Wilson +9
The ability to directly observe electronic band structure in modern nanoscale field-effect devices could transform understanding of their physics and function. One could, for examp…
Band parameters and hybridization in 2D semiconductor heterostructures from photoemission spectroscopy
Neil R. Wilson, Paul V. Nguyen, Kyle L. Seyler +9
Combining monolayers of different two-dimensional (2D) semiconductors into heterostructures opens up a wealth of possibilities for novel electronic and optical functionalities. Exp…
Simulations of Nanocrystals Under Pressure: Combining Electronic Enthalpy and Linear-Scaling Density-Functional Theory
Niccolò R. C. Corsini, Andrea Greco, Nicholas D. M. Hine +2
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio…
Bromophenyl functionalization of carbon nanotubes : an ab initio study
Jason Beaudin, Jonathan Laflamme Janssen, Nicholas D. M. Hine +2
We study the thermodynamics of bromophenyl functionalization of carbon nanotubes with respect to diameter and metallic/insulating character using density-functional theory (DFT). O…