Adhesion and diffusion at TiN/TiO2 interfaces: A first principles study

Martinez, Jhonattan G.; Sinnott, Susan B.

doi:10.1016/j.commatsci.2016.11.017

Cited by 16 publications

(4 citation statements)

References 15 publications

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“…To study MB adsorption, an optimized molecular structure was used [68]. The bulk of both ZnTiO 3 and TiO 2 crystals was cleaved on the surface (101), since it is the most stable surface according to the literature [54,57,62,66,82] An appropriate vacuum thickness of each structure was chosen by calculating the surface energy. For both ZnTiO 3 and TiO 2 surface models, a vacuum of 20 Å was added.…”

Section: Methodsmentioning

confidence: 99%

DFT Study of Methylene Blue Adsorption on ZnTiO3 and TiO2 Surfaces (101)

et al. 2021

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The search for alternative materials with high dye adsorption capacity, such as methylene blue (MB), remains the focus of current studies. This computational study focuses on oxides ZnTiO3 and TiO2 (anatase phase) and on their adsorptive properties. Computational calculations based on DFT methods were performed using the Viena Ab initio Simulation Package (VASP) code to study the electronic properties of these oxides. The bandgap energy values calculated by the Hubbard U (GGA + U) method for ZnTiO3 and TiO2 were 3.17 and 3.21 eV, respectively, which are consistent with the experimental data. The most favorable orientation of the MB adsorbed on the surface (101) of both oxides is semi-perpendicular. Stronger adsorption was observed on the ZnTiO3 surface (−282.05 kJ/mol) than on TiO2 (–10.95 kJ/mol). Anchoring of the MB molecule on both surfaces was carried out by means of two protons in a bidentate chelating (BC) adsorption model. The high adsorption energy of the MB dye on the ZnTiO3 surface shows the potential value of using this mixed oxide as a dye adsorbent for several technological and environmental applications.

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Section: Methodsmentioning

confidence: 99%

DFT Study of Methylene Blue Adsorption on ZnTiO3 and TiO2 Surfaces (101)

et al. 2021

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“…While for TiO 2 on TiN (111), we use (001)‐oriented anatase‐TiO 2 due to the highest work of adhesion to TiN (111). [ 38 ] The potential energy surfaces describing TEMAH chemisorption on TiO x N y /TiN (100) and TiO 2 (001) are presented in Figure 3e,f, respectively. The calculations indicated that TEMAH reacted strongly with oxygen on the top surface in both cases.…”

Section: Resultsmentioning

confidence: 99%

Modulating the Ferroelectricity of Hafnium Zirconium Oxide Ultrathin Films via Interface Engineering to Control the Oxygen Vacancy Distribution

Lee

Song

Jang

et al. 2022

Adv Materials Inter

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Hafnium oxides‐based ferroelectric materials are promising for applications in nonvolatile memory devices. To control the ferroelectricity of such materials, it is necessary to tune their polymorphism, interfacial features, and defect (oxygen vacancy) distribution. A strategy is described for enhancing the ferroelectric properties of polycrystalline hafnium zirconium oxide (HZO) ultrathin films by modifying the oxygen pressure during the device preparation stage, which involves thermal annealing of TiN electrodes that serve as oxygen reservoirs. Microstructural and chemical characterizations along with theoretical analysis reveal that interfacial layers of TiO2−x (or TiOxNy) can characteristically form between the TiN electrode and the HZO thin film, depending on the oxygen treatment conditions. These interfacial layers directly affect the polymorphic distribution of the as‐deposited HZO. In particular, the engineered interfacial TiO2−x layer facilitates the generation and stabilization of ferroelectric orthorhombic phase HZO by promoting the uniform distribution of oxygen vacancies. Electric field cycling tests further highlight the enhanced ferroelectric polarization and coercive voltage following interfacial engineering. The results presented herein demonstrate successful tuning of the structural and interfacial properties of polycrystalline HZO devices, thus enabling control over their ferroelectric characteristics, which is critical for the fabrication of devices with designed functionality.

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“…Figure 1 displays the interface structure of the Ge(111)/4H-SiC(0001) heterojunction based on the TEM characterizations [3]. The primitive cells of Ge(111) surface and 4H-SiC(0001) surface possess lattice constants of [01-1] Ge = 4.000Å, [11][12][13][14][15][16][17][18][19][20] SiC = 3.078Å. The lattice matching is 3 : 4 of Ge to SiC with a residual mismatch of 2.60% in the two parallel orientations using the smallest supercell mismatch.…”

Section: Resultsmentioning

confidence: 99%

“…All the calculations in this work were implemented by using the Cambridge Serial Total Energy Package (CASTEP) Code [12,13], which are based on the density functional theory (DFT) [14]. Generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) scheme was employed to describe the exchange-correlation functional [15].…”

Section: Methodsmentioning

confidence: 99%

First-Principles Calculations on Atomic and Electronic Properties of Ge/4H-SiC Heterojunction

Zhu

et al. 2018

Advances in Condensed Matter Physics

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First-principles calculation is employed to investigate atomic and electronic properties of Ge/SiC heterojunction with different Ge orientations. Based on the density functional theory, the work of adhesion, relaxation energy, density of states, and total charge density are calculated. It is shown that Ge(110)/4H-SiC(0001) heterointerface possesses higher adhesion energy than that of Ge(111)/4H-SiC(0001) interface, and hence Ge/4H-SiC(0001) heterojunction with Ge[110] crystalline orientation exhibits more stable characteristics. The relaxation energy of Ge(110)/4H-SiC(0001) heterojunction interface is lower than that of Ge(111)/4H-SiC(0001) interface, indicating that Ge(110)/4H-SiC(0001) interface is easier to form at relative low temperature. The interfacial bonding is analysed using partial density of states and total charge density distribution, and the results show that the bonding is contributed by the Ge-Si bonding.

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Adhesion and diffusion at TiN/TiO2 interfaces: A first principles study

Cited by 16 publications

References 15 publications

DFT Study of Methylene Blue Adsorption on ZnTiO3 and TiO2 Surfaces (101)

DFT Study of Methylene Blue Adsorption on ZnTiO3 and TiO2 Surfaces (101)

Modulating the Ferroelectricity of Hafnium Zirconium Oxide Ultrathin Films via Interface Engineering to Control the Oxygen Vacancy Distribution

First-Principles Calculations on Atomic and Electronic Properties of Ge/4H-SiC Heterojunction

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