title: Tuning quantum electron and phonon transport in two-dimensional materials by strain engineering: a Green's function based study.
abstract: Novel two-dimensional (2D) materials show unusual physical properties which combined with strain engineering open up the possibility of new potential device applications in nanoelectronics. In particular, transport properties have been found to be very sensitive to applied strain. In the present work, using a density-functional based tight-binding (DFTB) method in combination with Green's function (GF) approaches, we address the effect of strain engineering of the transport setup (contact-device(scattering)-contact regions) on the electron and phonon transport properties of two-dimensional materials, focusing on hexagonal boron-nitride (hBN), phosphorene, and MoS2monolayers. Considering unstretched contact regions, we show that the electronic bandgap displays an anomalous behavior and the thermal conductance continuously decreases after increasing the strain level in the scattering region. However, when the whole system (contact and device regions) is homogeneously strained, the bandgap for hBN and MoS2monolayers decreases, while for phosphorene it first increases and then tends to zero with larger strain levels. Additionally, the thermal conductance shows specific strain dependence for each of the studied 2D materials. These effects can be tuned by modifying the strain level in the stretched contact regions.
authors.affiliation: Institute for Materials Science and Max Bergmann Center of Biomaterials, TU Dresden, 01062 Dresden, Germany. rafael.gutierrez@nano.tu-dresden.de and Max Planck Institute for the Physics of Complex Systems, 01187 Dresden, Germany.
authors.forename: Leonardo Medrano
authors.initials: LM
authors.lastname: Sandonas
authors.affiliation: Institute for Materials Science and Max Bergmann Center of Biomaterials, TU Dresden, 01062 Dresden, Germany. rafael.gutierrez@nano.tu-dresden.de.
authors.forename: Rafael
authors.initials: R
authors.lastname: Gutierrez
authors.affiliation: Consiglio Nazionale delle Ricerche, ISMN, Via Salaria km 29.6, 00017 Monterotondo, Rome, Italy.
authors.forename: Alessandro
authors.initials: A
authors.lastname: Pecchia
authors.affiliation: Institut für Physikalische Chemie und Elektrochemie, TU Dresden, 01062 Dresden, Germany.
authors.forename: Gotthard
authors.initials: G
authors.lastname: Seifert
authors.affiliation: Institute for Materials Science and Max Bergmann Center of Biomaterials, TU Dresden, 01062 Dresden, Germany. rafael.gutierrez@nano.tu-dresden.de and Dresden Center for Computational Materials Science (DCMS), TU Dresden, 01062 Dresden, Germany and Center for Advancing Electronics Dresden, TU Dresden, 01062 Dresden, Germany.
authors.forename: Gianaurelio
authors.initials: G
authors.lastname: Cuniberti