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Yannick DAPPE

Chargé de Recherche CNRS

Service de Physique de l'Etat Condensé (UMR 3680 CNRS)

Groupe Modélisation et Théorie

Expert OMNT (UMS CEA-CNRS 2920)

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Research topics

  • Electronic structure calculation, Density Functional Theory (DFT), Fireball, weak and van der Waals interactions.
  • Graphitic materials (graphene, carbon nanotubes, fullerene,...) and 2D materials (MoS2, hBN, ...), van der Waals heterostructures, metal/organic molecule interfaces
  • Transport properties and Scanning Tuneling Microscope image modelling, Molecular Electronics.


Postdoctoral fellow (Marie Curie-Cofund grant ) : César González Pascual, working on the 2D MoS2 structure and its interaction with different molecules

CEA PhD grant ("sujet phare", starting october 1st 2015) : Daniela Di Felice, working on Electronic structure and transport in the graphene/MoS2 heterostructure

Guest Editor

Topical Section : Formation of Semiconductor Interfaces.

Y.J. Dappe, Physica Status Solidi A 209, 597 (2012).

Special Issue: 13th International Conference on the Formation of Semiconductor Interfaces (ICFSI-13).

Y.J. Dappe, P. Jelinek, V. Cháb, Physica Status Solidi C 9, 1350 (2012).


Book Chapter

Weak chemical interaction and van der Waals forces: A combined density functional and intermolecular perturbation theory. Application to graphite and graphitic systems
Y.J. Dappe, J. Ortega and F. Flores, “Advances in the Atomic-Scale Modeling of Nanosystems and Nanostructured Materials”, Lecture Notes in Physics, 2010, Volume 795, Pages 45-79.


Journal du CNRS

Les nouveaux défis de la spintronique , par Sylvain Guilbaud, 24.05.2016



53) Bandgap inhomogeneity of MoS2 monolayer on epitaxial graphene bilayer in van der Waals p-n junction.

Z. Ben Aziza, H. Henck, D. Di Felice, D. Pierucci, J. Chaste, C.H. Naylor, A. Balan, Y.J. Dappe, A.T. charlie Johnson and A. Ouerghi, Carbon 110, 396 (2016).


52) Graphene as a promising electrode for low current attenuation in asymmetric molecular junctions.

Q. Zhang, L. Liu, S.Tao, C. Wang, C.Z. Zhao, C. González, Y.J. Dappe, R.J. Nichols, and L. Yang, Nano Letters 16, 6534 (2016).


51) 2D Self-assembly Monitored by Hydrogen Bonds for Triphenylene-based Molecules : A New Role for Azobenzenes

P. Sleczkowski, Y.J. Dappe, B. Croset, Y. Shimizu, D. Tanaka, R. Minobe, K. Uchida, and E. Lacaze, Journal of Physical Chemistry C 120, 22388 (2016).


50) Reactivity Enhancement and Fingerprints of Point Defects on a MoS2 Monolayer Assessed by ab initio Atomic Force Microscopy

C. González, Y.J. Dappe and B. Biel, Journal of Physical Chemistry C 120, 17115 (2016).


49) Molecular scale dynamics of light-induced spin crossover in a two-dimensional layer

K. Bairagi, O. Iasco, A. Bellec, A. Kartsev, D. Li, J. Lagoute, C. Chacon, Y. Girard, S. Rousset, F. Miserque, Y.J. Dappe, A. Smogunov, C. Barreteau, M.-L. Boillot, T. Mallah and V. Repain, Nature Communications 7, 12212 (2016).

Fait marquant SPEC | Actualité scientifique de l'INP du CNRS


48) Band alignment and minigaps in monolayer MoS2-graphene van der Waals heterostructures

D. Pierucci, H. Henck, J.Avila, A. Balan, C.H. Naylor, G. Patriarche, Y.J. Dappe, M.G. Silly, F. Sirotti, A.T. Charlie Johnson, M.-C. Asensio and A. Ouerghi, Nano Letters 16, 4054 (2016).


47) Large area molybdenium diulphide - epitaxial graphene vertical van der Waals heterostructures

D. Pierucci, H. Henck, C.H. Naylor, H. Sediri, E. Lhuillier, A. Balan, J.E. Rault, Y.J. Dappe, F. Bertran, P. Le Fevre, A.T. Charlie Johnson and A. Ouerghi, Scientific Report 6, 26656 (2016).


46) Perfect spin filtering by symmetry in molecular junctions

D. Li, Y.J. Dappe and A. Smogunov, Phys. Rev. B 93, 201403(R) (2016).


45) Control of Molecule-Metal Interaction by Hydrogen Manipulation in an Organic Molecule

V. D. Pham, V. Repain, C. Chacon, A. Bellec, Y. Girard, S. Rousset, A. Smogunov, Y.J. Dappe and J. Lagoute, J. Phys. Chem. Lett. 7, 1416 (2016).


44) Theoretical characterisation of point defects on a MoS2 monolayer by scanning tunnelling microscopy

C. González, B. Biel and Y.J. Dappe, Nanotechnology 27, 105702 (2016).


43) Theoretical study of carbon based tips for Scanning Tunnelling Microscopy

C. González, E. Abad, Y.J. Dappe and J.C. Cuevas, Nanotechnology 27, 105201 (2016).


42) Atomically Sharp Interface in an h-BN - epitaxial graphene van der Waals Heterostructure

H. Sediri, D. Pierucci, M. Hajlaoui, H. Henck, G. Patriarche, Y.J. Dappe, S. Yuan, B. Toury, R. Belkhou, M.G. Silly, F. Sirotti, M. Boutchich & A. Ouerghi, Scientific Report 5, 16465 (2015).


41) Tuning the work function of monolayer graphene on 4H-SiC(0001) with nitric acid

F. Günes, H. Arezki, D. Pierucci, D. Alamarguy, J. Alvarez, J.-P. Kleider, Y. J. Dappe, A. Ouerghi and M. Boutchich, Nanotechnology 26, 445702 (2015).


40) Pulling and stretching a molecular wire to tune its conductance

G. Reecht, H. Bulou, F. Scheurer, V. Speisser, F. Mathevet, C. González, Y.J. Dappe, and G. Schull, J. Phys. Chem. Lett. 6, 2987 (2015).


39) Symmetry-derived half-metallicity in atomic and molecular junctions.

A. Smogunov and Y.J. Dappe, Nano Letters 15, 3552 (2015).

Fait marquant IRAMIS


38) C60 as an atom trap to capture Co adatoms.

P. Yang, D. Li, V. Repain, C. Chacon, Y. Girard, S. Rousset, A. Smogunov, Y.J. Dappe, C. Barreteau and J. Lagoute, Journal of Physical Chemistry C 119, 6873 (2015).


37) Adsorption and STM imaging of polycyclic aromatic hydrocarbons on graphene.

Y.J. Dappe, M. Andersen, R. Balog, L. Hornekaer and X. Bouju, Physical Review B 91, 045427 (2015).



36) Self-organized metal - semi-conductor epitaxial graphene layer on off-axis 4H-SiC(0001).

D. Pierucci, H. Sediri, M. Hajlaoui, E. Velez-Fort, Y.J. Dappe, M.G. Silly, R. Belkhou, A. Shukla, F. Sirotti, N. Gogneau and A. Ouerghi, NanoResearch 8, 1026 (2015). 


35) Tailoring the structure of two-dimensional self-assembled nanoarchitectures based on Ni(II)-Salen building blocks.
M. Viciano-Chumillas, D. Li, A. Smogunov, S. Latil, Y.J. Dappe, C. Barreteau, T. Mallah and F. Silly, Chemistry - A European Journal 20, 13566 (2014) 

Fait marquant du Labex NanoSaclay

34) Carbon tips for all-carbon single-molecule electronics
Y.J. Dappe, C. González and J.C. Cuevas, Nanoscale 6, 6953 (2014).
Fait marquant IRAMIS | Actualité scientifique de l'INP du CNRS | Fil Sciences & Techno du CEA (09/2014)

Lettre de la DSM 10/2014

33) Electronic properties of zero-layer graphene on 6H-SiC(0001) substrate decoupled by silicon intercalation.
M.G. Silly, G. Li and Y.J. Dappe, accepted for publication in Surface and Interface Analysis (2014).


32) Electronic and structural properties of graphene-based metal-semiconducting heterostructures engineered by silicon intercalation.
M. G. Silly, M. D'Angelo, A. Besson, Y.J. Dappe, S. Kubsky, G. Li, F. Nicolas, D. Pierucci, M. Thomasset, Carbon 76, 27 (2014).

Actualités SOLEIL 2014


31) Imaging Molecular Orbitals of PTCDA on Graphene on Pt(111) : Electronic Structure by STM and First-Principles Calculations
A.J. Martínez-Galera, N. Nicoara, J. I. Martínez, Y.J. Dappe, J. Ortega and J.M. Gómez-Rodríguez, Journal of Physical Chemistry C 118, 12782 (2014).


30) Encapsulation of organic molecules in carbon nanotubes: role of the van der Waals interactions.
Y.J. Dappe, Journal of Physics D: Applied Physics 47, 083001 (2014).

29) Electroluminescence of a Polythiophene Molecular Wire Suspended between a Metallic Surface and the Tip of a Scanning Tunneling Microscope
G. Reecht, F. Scheurer, V. Speisser, Y. J. Dappe, F. Mathevet, and G. Schull, Physical Review Letters 112, 047403 (2014), Editor's choice.
Communiqué de presse CEA-CNRS | Lettre d'actualité de la DSM 04/2014.
Voir également l’article dans Physics et les médias reprenant ces travaux Les Echos, Dernières nouvelles d’Alsace, l’Alsace,Futura-sciences, Techno-science, IEEE spectrum, Science Daily, Alpha-Galileo, New Electronics...


28) Effect of van der Waals forces on the stacking of coronenes encapsulated in a single-wall carbon nanotube and many-body excitation spectrum.
Y.J. Dappe and J.I. Martinez, Carbon 54, 113 (2013).


27) Van der Waals interactions mediating the cohesion of fullerenes on graphene.
M. Švec, P. Merino, Y. J. Dappe, C. González, E. Abad, P. Jelínek, and J. A. Martín-Gago, Physical Review B 86, 121407(R) (2012).


26) Dynamical screening of van der Waals interaction between graphene layers.

Y.J. Dappe, P.G. Bolcatto, J. Ortega and F. Flores, Journal of Physics : Condensed Matter 24, 424208 (2012).


25) On the Evolution of Pt Nanoparticles on Few-Layer Graphene Supports in the High-Temperature Range
M. S. Moldovan, H. Bulou, Y.J. Dappe, I. Janowska, D. Bégin, C. Pham-Huu, and O. Ersen, Journal of Physical Chemistry C 116, 9274 (2012).


24) Effect of the van der Waals interaction on the energetic and transport properties of a single anthracene molecule adsorbed or confined inside a carbon nanotube.
L. Debbichi, Y.J. Dappe, M. Alouani, Physical Review B 85, 045437 (2012).


23) Role of the van der Waals forces in the ability of a double-walled carbon nanotube to accommodate a C60 molecule: The example of C60@(15,0)@(24,0).
Y.J. Dappe and R. Scipioni, Physical Review B 84, 193409 (2011).


22) Electronic transport through single noble gas atoms
L.A. Zotti, M. Bürkle, Y.J. Dappe, F. Pauly, and J.C. Cuevas, Physical Review B 84, 193404 (2011).


21) Charge injection through single and double carbon bonds
G. Schull, Y.J. Dappe, C. González, H. Bulou and R. Berndt, Nanoletters 11, 3142 (2011).


20) Ultrafast nonlinear optical properties of bundles of Carbon Nanotubes.
M. Gicquel-Guezo, Y.J. Dappe, P. Turban, A. Moreac, H. Nong and S. Loualiche, Carbon 49, 2971 (2011).

19) Atomic force microscope measurement and LCAO-S2+vdW calculations of contact length between a Carbon Nanotube and a graphene surface.
M. Seydou, Y.J. Dappe, S. Marsaudon, J.P. Aime, X. Bouju, A.M. Bonnot, Physical Review B 83, 045410 (2011).


18) C6H6/Au(111) : Interface dipoles, band alignment, charging energy and van der Waals interaction
E. Abad, Y.J. Dappe, J.I. Martinez, F. Flores and J. Ortega, Journal of Chemical Physics 134, 044701 (2011).


17) Bending modes, elastic constants and mechanical stability of graphitic systems
G. Savini, Y.J. Dappe, S. Oberg, J.C. Charlier, M. I. Kastnelson and A. Fasolino, Carbon 49, 62 (2011).


16) Impact on Interface Spin Polarization of Molecular Bonding to Metallic Surfaces.
S. Javaid, M. Bowen, S. Boukari, L. Joly, J.B. Beaufrand, X. Chen, Y.J. Dappe et al, Physical Review Letters 105, 077201 (2010).


15) Influence of neighboring levels in three-pulse photon-echo processes.
A.A. Villaeys, Y.J. Dappe, K.K. Liang, S.H. Lin, Physical Review A 79, 053418 (2009).


14) Intermolecular interactions in density functional theory: application to Carbon Nanotubes and Fullerenes.
Y.J. Dappe, J. Ortega and F. Flores, Physical Review B 79, 165409 (2009).


13) Dipoles and band alignment for benzene/Au(111) and C60/Au(111) interfaces
E. Abad, J. Ortega, Y.J. Dappe and F. Flores, Applied Physics A- Materials Science and processing 95, 119 (2009).


12) Barrier Formation at Organic Interfaces in a Cu(100)-benzenethiolate-pentacene Heterostructure.
A. Kanjilal, M. Grazia Betti, Carlo Mariani, H. Vázquez, Y.J. Dappe and F. Flores, Physical Review Letters 100, 027601 (2008).


11) A unified model for metal/organic interfaces : IDIS, pillow effect and molecular permanent dipoles.
H. Vázquez, Y.J. Dappe, J. Ortega and F. Flores, Applied Surface Science 254, 378-382, (2007).


10) Energy level alignment at metal/organic semiconductor interfaces : pillow effect, induced density of interface states and charge neutrality level.
H. Vázquez, Y.J. Dappe, J. Ortega and F. Flores, Journal of Chemical Physics 126, 144703 (2007).


9) Optimized Atomic-like orbitals for first-principles Tight-Binding Molecular Dynamics.
Miguel A. Basanta, Y.J. Dappe, P. Jelinek and José Ortega, Computational Materials Science 39 (2007), 759-766.


8) Weak chemical interaction and van der Waals forces between graphene layers : A combined density-functional and intermolecular perturbation theory approach.
Y.J. Dappe, Miguel A. Basanta, José Ortega and F. Flores, Physical Review B 74, 205434 (2006).


7) Local-orbital occupancy formulation of density functional theory : Application to Si, C and graphene.
Y.J. Dappe, R. Oswaldowski, P. Pou, José Ortega, Ruben Perez and F. Flores, Physical Review B 73, 235124 (2006).


6) Van der Waals forces in the Local-Orbital-Density-Functional Theory.
Miguel A. Basanta, Y.J. Dappe, José Ortega and F. Flores, Europhysics Letters, 70 (3), 355-361 (2005).


5) Influence of the nonresonant processes in the dynamics of the image-potential states of Cu(100) and Ag(100).
Y.J. Dappe and A.A. Villaeys, Physical Review B 67, 235415 (2003).


4) Time-delayed infrared-visible probe pulses in five-wave mixing spectroscopy.
A.A. Villaeys, Y.J. Dappe, M. Zouari and H. Bouchriha, Chemical Physics Letters, 358 (2002) 130-138.


3) Study of the surface dielectric function : toward screening field effects in optical nonlinearities.
Y.J. Dappe and A.A. Villaeys, Surface Science, 507-510 (2002) 767-772.


2) Dynamics of the image surface state in two-photon photoemission spectroscopy.

A.A. Villaeys, Y.J. Dappe and F.P. Lohner, Physical Review B 63, 155113 (2001).


1) Description of the coherent and incoherent processes in two-photon photoemission on Cu(111) surface.
Y.J. Dappe, A.A. Villaeys and F.P. Lohner, Applied Surface Science. 168, 41 (2000).









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