Atomically resolved interface structure between epitaxial TiN film and MgO substrate

Wei, Lin; Yen, Tzu Chun; Binh, Huy; Chang, Li

doi:10.1016/j.tsf.2016.07.037

Cited by 6 publications

(4 citation statements)

References 11 publications

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“…We have calculated the internal lattice and electronic properties of various dot shapes of TMN on MgO-2 × 2 and −3 × 3 substrates using the total energy pseudopotential method. The relaxed structure of TiN dot/MgO-2 × 2 R1b is remarkably different from other relaxed cases and this may imply the spinel formation 10,[45][46][47] at the TiN/MgO interface. The maximum band gap value of the TiN/MgO superlattices is 0.58 eV from the previous results, 8) whereas that of TiN dot/ MgO-3 × 3 R1b using the DFT-LDA calculation is larger at 1.23 eV.…”

Section: Discussionmentioning

confidence: 71%

“…II. This may imply a spinel formation 10,[45][46][47] at the TiN dot/MgO interface. In contrast, the first layer atoms of ScN dot/MgO-2 × 2 RP and R1b are flat as shown in Fig.…”

Section: Resultsmentioning

confidence: 99%

“…We denote the TMN(001) dot/MgO (001) by transition metal nitride (TMN) dot/MgO and consider the (001) surfaces as non-polarized. There have been numerous experimental and theoretical studies of TiN/MgO 7,[9][10][11] and of ScN/MgO. [12][13][14][15][16][17][18][19][20][21][22][23] TiN and ScN are typical TMNs.…”

Section: Introductionmentioning

confidence: 99%

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Electronic and lattice properties of nanostructured TiN/MgO and ScN/MgO superlattices

Kobayashi

Takaki

Shimono

et al. 2021

Jpn. J. Appl. Phys.

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Various nanostructured TMN(001) dot/MgO(001) (TM = Sc, Ti) superlattices have been investigated. Here, we consider single and double layered TM dot structures with rectangular and rectangular parallelepiped shapes. MgO-2 × 2 and −3 × 3 substrates were used. Their electronic states were obtained using a total energy pseudopotential method. The internal atomic coordinates from the repeated slab model in the unit cell were fully relaxed. Various relaxed structures and electronic properties of the TMN(001) dot/MgO-2 × 2 and −3 × 3 superlattices were obtained. We determined their total and partial densities of states. Peaks of density of states (DOS) of the ScN dot/MgO superlattices around the band gap consist of Sc 3d and N 2p states and those of the TiN dot/MgO superlattices consist of mainly Ti 3d states. The largest band gap value in the TiN(001) dot/MgO(001) (ScN(001) dot/MgO(001)) superlattice is 1.22 eV (1.48 eV) from the density-functional theory-local density approximation calculation. The electronic properties (band gap values, DOS curves, and many more) vary with varying dot shape and substrate size. Most band gap values corrected using a generalized density-functional theory were improved.

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Section: Discussionmentioning

confidence: 71%

“…II. This may imply a spinel formation 10,[45][46][47] at the TiN dot/MgO interface. In contrast, the first layer atoms of ScN dot/MgO-2 × 2 RP and R1b are flat as shown in Fig.…”

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

Electronic and lattice properties of nanostructured TiN/MgO and ScN/MgO superlattices

Kobayashi

Takaki

Shimono

et al. 2021

Jpn. J. Appl. Phys.

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show abstract

“…On the other hand, there are many reports arguing that the epitaxial TiN/MgO interface is sharp, as evidenced by Scanning/Transmission Electron Microscope (S/TEM) imaging at atomic resolution in films grown by both pulsed laser deposition and reactive sputtering and for growth temperatures as high as 800 °C. [33][34][35] Such reports imply that interactions between TiN and MgO do not interfere with binding sufficiently to cause significant atom migration. This apparent paradox could be rationalized in several ways: (1) growth conditions can be varied to limit the kinetic processes related to diffusional mixing at the interface; (2) differences in as-grown vacancy concentrations could influence chemical potential gradient induced diffusion at the interface; (3) the appearance of sharp contrast at an interface in TEM or STEM images does not guarantee that the interfacial composition profile is atomically sharp.…”

Section: Introductionmentioning

confidence: 99%