The modular approach enables a fully ab initio simulation of the contacts between 3D and 2D materials
Fediai A, Ryndyk DA, Cuniberti G (2016)
Publication Type: Journal article
Publication year: 2016
Journal
Book Volume: 28
Article Number: 395303
Journal Issue: 39
DOI: 10.1088/0953-8984/28/39/395303
Abstract
Up to now, the electrical properties of the contacts between 3D metals and 2D materials have never been computed at a fully ab initio level due to the huge number of atomic orbitals involved in a current path from an electrode to a pristine 2D material. As a result, there are still numerous open questions and controversial theories on the electrical properties of systems with 3D/2D interfaces - for example, the current path and the contact length scalability. Our work provides a first-principles solution to this long-standing problem with the use of the modular approach, a method which rigorously combines a Green function formalism with the density functional theory (DFT) for this particular contact type. The modular approach is a general approach valid for any 3D/2D contact. As an example, we apply it to the most investigated among 3D/2D contacts - metal/graphene contacts - and show its abilities and consistency by comparison with existing experimental data. As it is applicable to any 3D/2D interface, the modular approach allows the engineering of 3D/2D contacts with the pre-defined electrical properties.
Involved external institutions
Poland (PL)How to cite
APA:
Fediai, A., Ryndyk, D.A., & Cuniberti, G. (2016). The modular approach enables a fully ab initio simulation of the contacts between 3D and 2D materials. Journal of Physics: Condensed Matter, 28(39). https://doi.org/10.1088/0953-8984/28/39/395303
MLA:
Fediai, Artem, Dmitry A. Ryndyk, and Gianaurelio Cuniberti. "The modular approach enables a fully ab initio simulation of the contacts between 3D and 2D materials." Journal of Physics: Condensed Matter 28.39 (2016).
BibTeX: Download