First-Principles Modeling of 2D Materials & van der Waals Heterostructures
My research focuses on the exciting field of two-dimensional (2D) materials, which are single-atom-thick crystals with the potential to revolutionize electronics and optoelectronics. Using first-principles modeling—a computational approach based on quantum mechanics—I investigate the fundamental electronic, vibrational, and dielectric properties of these materials from the ground up. This method allows us to predict material behavior and guide experimental discovery.
A significant portion of my work has involved exploring ways to tune the properties of foundational 2D materials like graphene and transition metal dichalcogenides (TMDs). For instance, I have computationally demonstrated that the magnetic moment of graphene can be controlled by adding adatoms and applying a voltage. I also investigated how silicon dopants in graphene can be precisely manipulated using an electron beam. For TMDs, my research has provided a deep understanding of their vibrational and dielectric properties, both in bulk and monolayer form, and explained the origin of their counterintuitive dynamic charge.
The ultimate goal is to engineer novel functionalities by stacking different 2D layers to create van der Waals (vdW) heterostructures. My research in this area revealed phenomena such as spontaneous interlayer compression when these materials are stacked. In multilayer Indium Selenide (InSe), a key focus has been understanding the transition from an indirect to a direct bandgap, a critical factor for creating efficient light-emitting devices. Building on this, my latest work shows that combining MoS₂ and InSe leads to efficient energy transfer and enhanced photoluminescence, paving the way for advanced sensors and optical devices.
Publications
Michael A. Altvater, Christopher E. Stevens, Nicholas A. Pike, Joshua R. Hendrickson, Rahul Rao, Sergiy Krylyuk, Albert V. Davydov, Deep Jariwala, Ruth Pachter, Michael Snure, Nicholas R. Glavin
npj | 2D materials and applications, vol. 9, 2025, p. 31
Basal Surface Hybridization of Group V Layered Transition Metal Dichalcogenides
Ali Jawaid, Nicholas A. Pike, Ruth Pachter, Richard Vaia
ACS Materials Au, vol. 3, 2023, pp. 55-65
Alexandru Chirita, Alexander Markevich, Mukesh Tripathi, Nicholas A. Pike, Matthieu J. Verstraete, Jani Kotakoski, Toma Susi
Phys. Rev. B, vol. 105(23), American Physical Society, 2022 Jun, p. 235419
Spontaneous interlayer compression in commensurately stacked van der Waals heterostructures
Nicholas A. Pike, Antoine Dewandre, Fran\ifmmode \mbox{\c{c}}\else \c{c}\fi{}ois Chaltin, Laura Garcia Gonzalez, Salvatore Pillitteri, Thomas Ratz, Matthieu J. Verstraete
Phys. Rev. B, vol. 103(23), American Physical Society, 2021 Jun, p. 235307
Vibrational and dielectric properties of monolayer transition metal dichalcogenides
Nicholas A. Pike, Antoine Dewandre, Benoit Van Troeye, Xavier Gonze, Matthieu J. Verstraete
Phys. Rev. Mater., vol. 3(7), American Physical Society, 2019 Jul, p. 074009
Electron-Beam Manipulation of Silicon Dopants in Graphene
Mukesh Tripathi, Andreas Mittelberger, Nicholas A. Pike, Clemens Mangler, Jannik C. Meyer, Matthieu J. Verstraete, Jani Kotakoski, Toma Susi
Nano Letters, vol. 18, 2018, pp. 5319-5323
Vibrational and dielectric properties of the bulk transition metal dichalcogenides
Nicholas A. Pike, Antoine Dewandre, Benoit Van Troeye, Xavier Gonze, Matthieu J. Verstraete
Phys. Rev. Mater., vol. 2(6), American Physical Society, 2018 Jun, p. 063608
Origin of the counterintuitive dynamic charge in the transition metal dichalcogenides
Nicholas A. Pike, Benoit Van Troeye, Antoine Dewandre, Guido Petretto, Xavier Gonze, Gian-Marco Rignanese, Matthieu J. Verstraete
Phys. Rev. B, vol. 95(20), American Physical Society, 2017 May, p. 201106
Graphene with adatoms: Tuning the magnetic moment with an applied voltage
Nicholas A. Pike, D. Stroud
Applied Physics Letters, vol. 105, 2014 Aug, p. 052404
Nicholas A. Pike, D. Stroud
Phys. Rev. B, vol. 89(11), American Physical Society, 2014 Mar, p. 115428