108 citations · 164 across the 11 of their papers we have counts for
11 papers
Machine learned potential for defected single layer hexagonal boron nitride
John Janisch, Duy Le, Talat S. Rahman
Development of machine learned interatomic potentials (MLIP) is critical for performing reliable simulations of materials at length and time scales that are comparable to those in…
Unveiling Coverage Dependent Interactions of N-Methylaniline with the Pt(111) Surface
Bushra Ashraf, Nils Brinkmann, Dave Austin +3
This study aims to elucidate the adsorption and surface chemistry of N-methylaniline (NMA) on Pt(111), using it as a model molecule to probe the activation mechanisms of aromatic a…
Thickness dependence of superconductivity in FeSe films
Jia Shi, Duy Le, Volodymyr Turkowski +4
The films of FeSe on substrates have attracted attention because of their unusually high-temperature (Tc) superconducting properties whose origins continue to be debated. To disent…
Dark exciton energy splitting in monolayer WSe2: insights from time-dependent density-functional theory
Jia Shi, Volodymyr Turkowski, Duy Le +1
We present here a formalism based on time-dependent density-functional theory (TDDFT) to describe characteristics of both intra- and inter-valley excitons in semiconductors, the la…
Thickness-dependent spin bistable transitions in single-crystalline molecular 2D material
John Koptur-Palenchar, Miguel Gakiya-Teruya, Duy Le +7
The advent of two-dimensional (2D) crystals has led to numerous scientific breakthroughs. Conventional 2D systems have in-plane covalent bonds and a weak out-of-plane van-der-Waals…
Fermi surfaces of the topological semimetal CaSn probed through de Haas van Alphen oscillations
K A M Hasan Siddiquee, Riffat Munir, Charuni Dissanayake +7
In the search of topological superconductors, nailing down the Fermiology of the normal state is as crucial a prerequisite as unraveling the superconducting pairing symmetry. In pa…
Sub-monolayer structures of Ag overlayers on Ge(111): experimental observations and first-principles study
Shree Ram Acharya, Cory H. Mullet, Jason A. Giacomo +3
We present a joint experimental and theoretical determination of structures of Ag adatoms on the Ge(111) surface using low energy electron diffraction, low energy electron microsco…
Disorder effect on the anisotropic resistivity of phosphorene determined by a tight-binding model
Carlos J. Páez, Kursti DeLello, Duy Le +2
In this work we develop a compact multi-orbital tight-binding model for phosphorene that accurately describes states near the main band gap. The model parameters are adjusted using…
A tight-binding model for MoS monolayers
E. Ridolfi, D. Le, T. S. Rahman +2
We propose an accurate tight-binding parametrization for the band structure of MoS monolayers near the main energy gap. We introduce a generic and straightforward derivation fo…
Strength of the dominant scatterer in graphene on silicon oxide
Jyoti Katoch, Duy Le, Simranjeet Singh +3
A large variability of carrier mobility of graphene-based field effect transistors hampers graphene science and technology. We determine the scattering strength of the dominant sca…
Electron-phonon interaction, excitations and ultrafast photoemission from doped monolayer MoS2
Neha Nayyar, Duy Le, Volodymyr Turkowski +1
We analyze the effect of electron-phonon coupling on photoemission properties and ultrafast response of doped monolayer MoS2. The analysis is based on combined DFT and many-body (E…