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Condens. Matter 2017, 2(4), 37; https://doi.org/10.3390/condmat2040037

Role of H Distribution on Coherent Quantum Transport of Electrons in Hydrogenated Graphene

1
Dipartimento di Fisica e Astronomia, Università di Catania, Via S. Sofia 64, 95123 Catania, Italy
2
CNR-IMM Zona Industriale VIII Strada 5, 95121 Catania, Italy
3
Scuola Superiore di Catania, Università di Catania, Via Valdisavoia 9, 95123 Catania, Italy
4
Istituto Nazionale di Fisica Nucleare, Sez. di Catania, Via S. Sofia 64, 95123 Catania, Italy
5
CNISM, UdR Catania, Via S. Sofia 64, 95123 Catania, Italy
Current address: Dipartimento di Fisica, Università di Trento and CNR-INO BEC Center, 38123 Povo, Trento, Italy.
*
Author to whom correspondence should be addressed.
Received: 7 October 2017 / Revised: 28 November 2017 / Accepted: 29 November 2017 / Published: 4 December 2017
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Abstract

Using quantum mechanical methods, in the framework of non-equilibrium Green’s function (NEGF) theory, we discuss the effects of the real space distribution of hydrogen adatoms on the electronic properties of graphene. Advanced methods for the stochastic process simulation at the atomic resolution are applied to generate system configurations in agreement with the experimental realization of these systems as a function of the process parameters (e.g., temperature and hydrogen flux). We show how these Monte Carlo (MC) methods can achieve accurate predictions of the functionalization kinetics in multiple time and length scales. The ingredients of the overall numerical methodology are highlighted: the ab initio study of the stability of key configurations, on lattice matching of the energetic configuration relation, accelerated algorithms, sequential coupling with the NEGF based on calibrated Hamiltonians and statistical analysis of the transport characteristics. We demonstrate the benefit to this coupled MC-NEGF method in the study of quantum effects in manipulated nanosystems. View Full-Text
Keywords: lattice kinetic Monte Carlo; non-equilibrium Green’s function; graphene; hydrogen lattice kinetic Monte Carlo; non-equilibrium Green’s function; graphene; hydrogen
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Parisi, L.; Angilella, G.G.N.; Deretzis, I.; Pucci, R.; La Magna, A. Role of H Distribution on Coherent Quantum Transport of Electrons in Hydrogenated Graphene. Condens. Matter 2017, 2, 37.

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