Browsing by Author "SANVITO, STEFANO"
Now showing items 7-26 of 60
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Basal-Plane Functionalization of Chemically Exfoliated Molybdenum Disulfide by Diazonium Salts
DUESBERG, GEORG; COLEMAN, JONATHAN; NICOLOSI, VALERIA; SANVITO, STEFANO; MC EVOY, NIALL (2015) -
Charge carrier mobility in hybrid halide perovskites
SANVITO, STEFANO; MOTTA, CARLO (2015)The charge transport properties of hybrid halide perovskites are investigated with a combination of density functional theory including van der Waals interaction and the Boltzmann theory for diffusive transport in the ... -
Charge transfer energies of benzene physisorbed on a graphene sheet from constrained density functional theory
MOTTA, CARLO; SANVITO, STEFANO (2016)Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conveniently mapped onto evaluating total ... -
Comment on Theoretical Description of Carrier Mediated Magnetism in Cobalt Doped ZnO
SANVITO, STEFANO (2009)Comment on ``Theoretical Description of Carrier Mediated Magnetism in Cobalt Doped ZnO?? In this Comment, we question the electron-mediated mechanism for magnetic coupling in Co-doped ZnO re- cently proposed by Walsh, ... -
Constrained-DFT method for accurate energy-level alignment of metal/molecule interfaces
SANVITO, STEFANO; RUNGGER, IVAN (2013)We present a computational scheme for extracting the energy-level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, appl ... -
Contact geometry and electronic transport properties of Ag-benzene-Ag molecular junctions
SANVITO, STEFANO (2012)The contact geometry and the electronic transport properties of Ag-benzene-Ag molecular junctions have been investigated by using first-principles quantum transport simulations. Our calculations show that a moderate ... -
Control led sequential dehydrogenation of single molecules by scanning tunneling microscopy
SANVITO, STEFANO (2010)Scanning tunneling microscopy STM is today the most powerful and versatile tool available for imaging and manipulating single molecules on surfaces. Here, we explore its ultimate limit by demonstrating the possibility ... -
Cu-metalated carbyne acting as a promising molecular wire
SANVITO, STEFANO (2016) -
Current-induced energy barrier suppression for electromigration from first principles
SANVITO, STEFANO; RUNGGER, IVAN (2011)We present an efficient method for evaluating current-induced forces in nanoscale junctions, which naturally integrates into the nonequilibrium Green's function formalism implemented within density functional theory. This ... -
Effects induced by single and multiple dopants on the transport properties in zigzag-edged graphene nanoribbons
SANVITO, STEFANO; RUNGGER, IVAN (2009)The effects of boron and nitrogen doping on the transport properties of zigzag-edged graphene nanoribbons ZGNRs with antiferromagnetically coupled edge states are investigated by first-principles electronic structure combined ... -
Effects of the molecule-electrode interface on the low-bias conductance of Cu-H<inf>2</inf>-Cu single-molecule junctions
SANVITO, STEFANO (2016)The atomic structure and electronic transport properties of a single hydrogen molecule connected to both symmetric and asymmetric Cu electrodes are investigated by using the non-equilibrium Green’s function ... -
Efficient conducting channels formed by the ð-ð stacking in single [2,2]paracyclophane molecules
SANVITO, STEFANO (2012)The electronic transportproperties of single [2,2]paracyclophane molecules directly connected to gold and platinumelectrodes have been investigated both theoretically and experimentally by using first-principles quantum ... -
Electronic transport through EuO spin-filter tunnel junctions
SANVITO, STEFANO; RUNGGER, IVAN (2012)Epitaxial spin-filter tunnel junctions based on the ferromagnetic semiconductor europium monoxide (EuO) are investigated by means of density functional theory. In particular, we focus on the spin transport properties of ... -
Evolution of Weyl orbit and quantum Hall effect in Dirac semimetal Cd<inf>3</inf>As<inf>2</inf>
SANVITO, STEFANO (2017) -
First principles study of the struc-
SANVITO, STEFANO (2014) -
First-Principles Prediction of Metal-Free Magnetism and Intrinsic Half-Metallicity in Graphitic Carbon Nitride
SANVITO, STEFANO (2012)Transition metal-free magnetism and half-metallicity recently has been the subject of intense research activity due to its potential in spintronics application. Here we, for the first time, demonstrate via density functional ...