Elementary mechanisms of homoepitaxial growth in MgO(001) : from the isolated adsorbates to the complete monolayer
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1 Elementary mechanisms of homoepitaxial growth in (001) : from the isolated adsorbates to the complete monolayer Second ABINIT WRKSHP, May 2004 Grégory Geneste 1, Joseph Morillo 2, Fabio Finocchi 3, Marc Hayoun 4 1 Université de Liège, Institut de physique, Allée du 6 Aout 17, 4000 Sart Tilman, Belgium 2 CEMES, UPR CNRS 8011, 29 rue Jeanne Marvig, Toulouse, Cedex 4, France 3 GPS, Universités Paris 6 et 7, UMR CNRS 7588, Campus de Boucicaut, 140 rue de Lourmel, Paris, France 4 LSI, CEA/DSM/DRECAM, UMR CNRS 7642, Ecole Polytechnique, Palaiseau Cedex, France
2 Elementary mechanisms of crystal growth Crystal growth Growth of metal oxides : unknown mechanisms (compared to simple metals and semi-conductors) Why studying the growth of oxides? Better control => Good quality surfaces/interfaces Can growth instabilities in oxides lead to a spontaneous nanostructuration? «Step-flow» growth mode Cu(100) J. Neel et al, J. Phys. Cond. Matter. 15 (2003), S3227-S3240
3 System and method (001) : prototypical case The system Method a) DFT calculations : ABINIT GGA-PBE Troullier-Martins pseudopotentials Slab geometry (4 layers) / Cut-off = 28 Hartrees System size = atoms b) Classical Molecular Dynamics ( «semi-empiric» potentials) in the case of stoichiometric ionic systems
4 verview growth : 3 phases 1 Isolated species :,, 2 2 Surface redox reactions 3 Nucleation phenomena
5 Isolated species : atom, atom, 2 molecule Atomic Adsorption (physisorption) Diffusion Small clusters Dissociation Steps Desorption [010] [100] 2 dimer & neutral dissociation Weak but direct E ads Schwoebel = 0.45 ev barrier Diffusion : 0.3 ev either they bind to a step edge Attraction / E binding = 1 ev Adsorption or they desorb
6 Isolated species : atom, atom, 2 molecule The free oxygen atom : Adsorption on (001): 2p 2s 1s Ground state : S = 1 Ground state : S =? Depends on the adsorption site on the surface! We computed TW Born-ppenheimer surfaces.
7 Isolated species : atom, atom, 2 molecule The Spin-polarized B.. surface : Total energy (ev) Surface unit cell : irreducible part -2.0 Saddle point : E ads = 1.1 ev Minimum : E ads = 1.5 ev
8 Isolated species : atom, atom, 2 molecule The non spin-polarized B.. surface : Total energy (ev) Saddle point : E ads = 1.2 ev Saddle point : E ads = 2.1 ev Surface unit cell : irreducible part Minimum : E ads = 2.3 ev The most stable configuration Is not spin-polarized. What is it?
9 Isolated species : atom, atom, 2 molecule ADSRPTIN Stable configuration : peroxide ion 2 2- This is not a regular site of the NaCl structure de surface de surface adsorbé adsorbé
10 Isolated species : atom, atom, 2 molecule ADSRPTIN Stable configuration : peroxide ion 2 2- This is not a regular site of the NaCl structure 1.52 Å de surface de surface adsorbé adsorbé
11 Isolated species : atom, atom, 2 molecule ADSRPTIN Strong interaction with charge transfer E ads ~ 2.3 ev Stable configuration : peroxide ion 2 2- This is not a regular site of the NaCl structure 1.52 Å Liaison covalente (liaison péroxo) de surface de surface adsorbé adsorbé
12 Isolated species : atom, atom, 2 molecule DIFFUSIN? Total energy (ev) 3 saddle points => 3 possible movements Total energy (ev) Barrier : 1.1 ev
13 DIFFUSIN This movement implies to break the peroxo bond. Isolated species : atom, atom, 2 molecule 1.1 ev is quite high : Not likely! Diffusion barrier ~ 1.1 ev de surface de surface adsorbé adsorbé
14 Isolated species : atom, atom, 2 molecule DIFFUSIN? Total energy (ev) 3 saddle points => 3 possible movements Total energy (ev) Barrier : 0.15 ev
15 Isolated species : atom, atom, 2 molecule DIFFUSIN Rotation of the peroxide ion around its surface oxygen atom Barrier ~ 0.15 ev No need to break the peroxo bond. Very likely! But this is not diffusion! de surface de surface adsorbé adsorbé
16 Isolated species : atom, atom, 2 molecule DIFFUSIN? Total energy (ev) 3 saddle points => 3 possible movements Total energy (ev) Barrier : 0.4 ev
17 DIFFUSIN Isolated species : atom, atom, 2 molecule Stable configuration / spin-polarized Barrier : 0.4 ev Very likely! This is diffusion!
18 Isolated species : atom, atom, 2 molecule DIFFUSIN Total energy (ev) G.S. : spinpolarized Spin-polarized oxygen diffuses Non spin-polarized oxygen is fixed (peroxide ion 2 2- ) G.S. : not spin-polarized Spin-polarized B.. surface Non spinpolarized B.. surface Gazeous phase : (S=1) Adsorption (spin-polarized surface) Diffusion (Barrier = 0.4 ev) Desexcitation mechanism? probability? Peroxide ion No more diffusion!
19 Isolated species : atom, atom, 2 molecule Atomic Adsorption (Chemisorption) Diffusion [010] Desexcitation Fixation : ion 2 2- [100] No evaporation Adsorption Desexcitation Peroxide ion 2 2- xygen : precursor to oxide formation
20 Isolated species : atom, atom, 2 molecule Molécule 2 Physisorption no interaction (< 0.1 ev) [010] [100]
21 Isolated species : atom, atom, 2 molecule 2 molecule Chemisorption in an oxygen vacancy [010] [100] Ion péroxyde 2 2-
22 Isolated species : atom, atom, 2 molecule 2 molecule or to a adatom [010] [100] Molécule 2
23 CNCLUSIN Isolated species : atom, atom, 2 molecule Gazeous oxygen (, 2 ) + (001) surface, perfect or with defects Peroxide ions & 2- : different oxidation degrees XPS measurements? Expérimental results : pic 1s xide 2- DFT simulation of XPS spectra : Pics ~ 1.2 à 2.8 ev xide 2- D. Peterka et al., Surf. Sci. 431 (1999), 146 Less reduced oxygen E ~ 2 à 3 ev 2 2- Core level shift (ev) the peroxide ions may be responsible for the observed shift 0
24 verview growth : 3 phases 1 Isolated species :,, 2 2 Surface redox reactions 3 Nucleation phenomena
25 Surface redox reactions xide formation : surface redox reaction + [010] 2 + () 2 [100] Peroxide ion 2 2-
26 Surface redox reactions xide formation : surface redox reaction + [010] 2 + () 2 No activation barrier / short distance Exothermic reaction [100] molecule () 2 cluster Nucleation center
27 Surface redox reactions xide formation : the molecule + [010] 2 + () 2 [100] Step flow Cluster () 2 Centre de nucléation
28 Surface redox reactions Diffusion of the molecule : Molecular Dynamics / T = 1000 K
29 Surface redox reactions xide formation : the molecule [010] [100] Reverse Schwoebel barrier (-> step-bunching?) () 2 cluster Nucleation center
30 verview growth : 3 phases 1 Isolated species :,, 2 2 Surface redox reactions 3 Nucleation phenomena
31 xide nucleation Stoichiometric clusters Encounter of several molecules => () n clusters [010] Different isomers : Most stable edge = <100> [100] P E <100> - E.P > 0 <110>
32 xide nucleation Stoichiometric clusters / steps Encounter of several molecules => () n clusters The step direction is controled by electrostatics [010] [100] P E W. D. Schneider, Surf. Sci. 514 (2002), 74 <100> <110>
33 xide nucleation «Polar» clusters : Adsorption of diffusing adatoms Formation of non-stoichiometric clusters [010] Charge transfer that decreases P [100] P <100>
34 xide nucleation adsorption at steps : the role of macroscopic fields P => - Surface density of charge () 4 - Macroscopic electric field P - V : difference of electrostatic potential () 6 V V + liée = - div P - E x
35 xide nucleation adsorption at steps : the role of macroscopic fields Adsorption in the low V region : Strong decrease in the dipole Very strong -cluster binding energy homo P = 0 (symmetry center) E = 2.64 ev P = 0 (symmetry center) E = 1.94 ev
36 Conclusion 1) At the atomic scale : first idea of what can be the growth of an oxide Dynamics - Important surface diffusion :,, (balistic) -Schwoebel barriers : direct () and reverse () Equilibrium : - Role of electrostatics (step directions) => Possibility of a «step-flow» growth mode 2) Microscopic parameters for a KMC simulation 3) Cf GaAs(110) vicinal surfaces : does an oxide surface spontaneously produce instabilities and nanostructures?
37 GaAs(110) Conclusion (100) Ga As Chemisorption : Precursor Diffuses Physisorption Diffuses Chemisorption : Precursor Does not diffuse Physisorption Diffuses GaAs molecule Diffuses Direct Schwoebel barrier Growth instabilities : - Step-bunching (low T) - Step-meandering (High T) molecule Diffuses Reverse Schwoebel barrier KMC!
38 Conclusion 1) At the atomic scale : first idea of what can be the growth of an oxide Dynamics - Important surface diffusion :,, (balistic) -Schwoebel barriers : direct () and reverse () Equilibre : - Role of electrostatics (step directions) => Possibility of a «step-flow» growth mode 2) Microscopic parameters for a KMC simulation 3) Cf GaAs(110 vicinal surfaces : does an oxide surface spontaneously produce instabilities and nanostructures? Reverse Schwoebel barrier => STEP-BUNCHING instability complex! (different species, redox reactions, electrostatics)
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