First principles simulations of 2D Cu superlattices on the MgO(0 0 1) surface

Zhukovskii, Yuri F.; Kotomin, E. A.; Fuks, David; Dorfman, Simon; Stoneham, A. M.; Sychev, O. F.; Börstel, G.

doi:10.1016/j.apsusc.2003.11.044

Cited by 9 publications

(5 citation statements)

References 32 publications

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“…For example, the coinage metals, which are characterized by a filled d shell plus an outer, unpaired s electron, are weakly bound to the surface (with adhesion energy less of 1 eV) because of the Pauli repulsion with the electron density of the oxide . The catalytic properties of systems formed by a single atom or small clusters absorbed on the regular and defected MgO surfaces have been studied by monitoring the absorption of probe molecules on the metal atoms. ,,− The real-time monitoring of cluster growth on MgO offered by GISAXS 9 has further promoted the study of the minimum structure configurations of metal clusters and extended deposition on regular and defected MgO(100) surfaces in order to extract information on the mechanism of nucleation and growth and on the modifications in structure and properties induced in the metal aggregate by absorption on the oxide surface. ,,− In particular, the study of the small clusters and extended deposition of coinage metals (Cu and Ag) has been performed through standard DFT calculations, − Car Parrinello calculations, − and a thermodynamic model describing the metal/oxide system in terms of a solid solution. , The general conclusion is that the Cu and Ag interactions with the regular surface are weak. Small clusters are absorbed in an upright position with negligible modifications with respect to the gas-phase structure and are able to diffuse over the surface through leapfrog, twisting, and rolling movements.…”

Section: Introductionmentioning

confidence: 99%

“…39,78,[87][88][89][90][91][92] The real-time monitoring of cluster growth on MgO offered by GISAXS 9 has further promoted the study of the minimum structure configurations of metal clusters and extended deposition on regular and defected MgO (100) surfaces in order to extract information on the mechanism of nucleation and growth and on the modifications in structure and properties induced in the metal aggregate by absorption on the oxide surface. 42,65,[93][94][95][96][97][98][99][100][101][102] In particular, the study of the small clusters and extended deposition of coinage metals (Cu and Ag) has been performed through standard DFT calculations, [103][104][105][106][107][108][109] Car Parrinello calculations, [29][30][31][32] and a thermodynamic model describing the metal/oxide system in terms of a solid solution. 83,110 The general conclusion is that the Cu and Ag interactions with the regular surface are weak.…”

Section: Introductionmentioning

confidence: 99%

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The Interaction of Coinage Metal Clusters with the MgO(100) Surface

Barcaro

Fortunelli

2005

J. Chem. Theory Comput.

115

150

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The results of a systematic study of the interaction of small coinage metal clusters (Mn, n = 1-3) and extended deposition (one and two MLs; ML = monolayer) with the regular and locally defected (Fs center and divacancy) neutral MgO(100) surface are presented. The calculations have been performed at the DFT level employing plane waves as a basis set and using a gradient-corrected exchange-correlation functional (PW91). The adhesion energy along the group follows a trend that can be rationalized in terms of the strength and "stickiness" of the metallic bond, electrostatic polarization effects, and chemical interactions. Coinage metal dimers and trimers are absorbed on the regular surface in an upright position with little modification with respect to the gas-phase structure and can easily diffuse from site to site (in the case of trimers, also because of their fluxional character). In the case of extended deposition, the adhesion energy increases when passing from one to two MLs because of a "metal-on-top" stabilization mechanism. Neutral localized defects on the surface such as the Fs center (generated by a missing O atom) and the double vacancy (generated by a missing MgO dimer) act as strong trapping centers for small clusters and remarkably increase the adhesion of metal slabs to the surface in the case of extended deposition. At variance with the Fs center, the double vacancy induces a strong structural and energetic modification of the surrounding oxide lattice, varying also as a function of the metal deposition. A peculiar structural rearrangement consisting of the segregation of the metal slab into "islands" on the surface is observed in the case of one ML Cu and (to a lesser extent) Au.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

The Interaction of Coinage Metal Clusters with the MgO(100) Surface

Barcaro

Fortunelli

2005

J. Chem. Theory Comput.

115

150

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“…These calcu-lated energies can be comparable with those of other monolayers on oxide substrates (−0.8 eV/atom and −0.26 eV/atom) in Refs. [58,59], and thus we believe that the two predicted BN structures can be synthesized successfully.…”

Section: Resultsmentioning

confidence: 75%

Seeing Dirac electrons and heavy fermions in new boron nitride monolayers*

et al. 2020

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Most three-dimensional (3D) and two-dimensional (2D) boron nitride (BN) structures are wide-band-gap insulators. Here, we propose two BN monolayers having Dirac points and flat bands, respectively. One monolayer is named as 5–7 BN that consists of five- and seven-membered rings. The other is a Kagome BN made of triangular boron rings and nitrogen dimers. The two structures show not only good dynamic and thermodynamic stabilities but also novel electronic properties. The 5–7 BN has Dirac points on the Fermi level, indicating that the structure is a typical Dirac material. The Kagome BN has double flat bands just below the Fermi level, and thus there are heavy fermions in the structure. The flat-band-induced ferromagnetism is also revealed. We analyze the origination of the band structures by partial density of states and projection of orbitals. In addition, a possible route to experimentally grow the two structures on some suitable substrates such as the PbO2 (111) surface and the CdO (111) surface is also discussed, respectively. Our research not only extends understanding on the electronic properties of BN structures, but also may expand the applications of BN materials in 2D electronic devices.

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“…7,10,11 Furthermore, the Cu/MgO interface is of great importance because it plays a crucial role in applications such as microelectronics packaging, coating, and corrosion protection, 12,13 catalysis, metal−matrix composites, recording media, etc. 14 The epitaxial growth of face-centered-cubic (fcc) Cu on MgO has been reported at different temperatures. 15−18 However, despite the growth of bcc Cu on substrates such as Nb, 19 Ag, 20 and Pd, 21,22 no body-centered-cubic/tetragonal (bcc(t)) Cu has been fabricated onto MgO, which has a rock salt structure.…”

Section: Introductionmentioning

confidence: 99%

“…Cu is the standard interconnection material in integrated circuits due to its superior electromigration resistance and lower bulk resistivity − compared with Al metallization. − However, due to the rapid diffusion of Cu into silicon − and the consequent degradation of the semiconductor devices, a barrier layer is needed . MgO and TiN have been successfully utilized as good diffusion barriers for Cu for a long time. ,, Furthermore, the Cu/MgO interface is of great importance because it plays a crucial role in applications such as microelectronics packaging, coating, and corrosion protection, , catalysis, metal–matrix composites, recording media, etc . The epitaxial growth of face-centered-cubic (fcc) Cu on MgO has been reported at different temperatures. − However, despite the growth of bcc Cu on substrates such as Nb, Ag, and Pd, , no body-centered-cubic/tetragonal (bcc(t)) Cu has been fabricated onto MgO, which has a rock salt structure.…”

Section: Introductionmentioning

confidence: 99%

Controlled Epitaxial Growth of Body-Centered Cubic and Face-Centered Cubic Cu on MgO for Integration on Si

Narayan

2013

Crystal Growth & Design

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The Cu/MgO interface plays a crucial role in applications. Face-centered-cubic (fcc) Cu has been reported to grow on MgO substrate (rock salt structure). However, no body-centered-cubic/tetragonal (bcc(t)) Cu has been stabilized on MgO. The special atomic structure of the bcc(t)/rock salt interface contributes to superior thermal, mechanical, and electrical properties. We report, for the first time, the epitaxial growth of bcc(t) and fcc Cu on Si(100) and Si(111) substrates using MgO(100)/TiN(100) and MgO(111)/TiN(111) buffer layers by pulsed laser deposition. We find that the deposition temperature determines the structure of Cu. At high temperature, only fcc Cu grows on both MgO/TiN(100) and MgO/ TiN(111) templates. At room temperature, an epitaxial layer of bcc(t) Cu grows pseudomorphically on a MgO(100) template up to the critical thickness, while on a MgO/TiN(111) template, the majority of Cu is fcc, and bcc(t) Cu exists occasionally in a three-dimensional island shape. The growth of these heterostructures involves epitaxy across the misfit scale by matching MgO{200} planes with bcc(t) Cu{110} planes. The integration of Cu/MgO on the technologically important Si substrate holds tremendous promise, because the novel bcc(t) Cu/MgO structure can be integrated with present-day microelectronic or nanoelectronic devices.

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First principles simulations of 2D Cu superlattices on the MgO(0 0 1) surface

Cited by 9 publications

References 32 publications

The Interaction of Coinage Metal Clusters with the MgO(100) Surface

The Interaction of Coinage Metal Clusters with the MgO(100) Surface

Seeing Dirac electrons and heavy fermions in new boron nitride monolayers*

Controlled Epitaxial Growth of Body-Centered Cubic and Face-Centered Cubic Cu on MgO for Integration on Si

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