Deformation behavior of Re alloyed Mo thin films on flexible substrates: In situ fragmentation analysis supported by first-principles calculations

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

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Initial stages of the adsorption of Sc and ScN thin films on GaN(0001): First principles calculations

Applied Surface Science ◽

10.1016/j.apsusc.2012.11.094 ◽

2013 ◽

Vol 268 ◽

pp. 16-21 ◽

Cited By ~ 9

Author(s):

J. Guerrero-Sánchez ◽

Gregorio H. Cocoletzi ◽

J.F. Rivas-Silva ◽

Noboru Takeuchi

Keyword(s):

Thin Films ◽

First Principles ◽

First Principles Calculations

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Nanoclay-reinforced Polyacrylamide Composite: Synthesis, Structural and Mechanical Characterization

MRS Proceedings ◽

10.1557/proc-1239-vv06-01 ◽

2009 ◽

Vol 1239 ◽

Author(s):

Yong Sun ◽

Zaiwang Huang ◽

Xiaodong Li

Keyword(s):

Thin Films ◽

Deformation Behavior ◽

Mechanical Characterization ◽

Interfacial Strength ◽

Localized Deformation ◽

Nano Indentation ◽

Atomic Force ◽

Nanocomposite Thin Films ◽

Synthesized Materials

AbstractA facile electrophoretic deposition method was successfully applied to achieve novel nanoclay-reinforced polyacrylamide nanocomposite thin films. A special curled architecture of the re-aggregated nanoclay-platelets was identified, providing a possible source for realizing the interlocking mechanism in the nanocomposites. The curled architecture could be the result from strain releasing when the thin films were peeled off from the substrates. Through micro-/nano-indentation and in situ observation of the deformation during tensile test with an atomic force microscope (AFM), the localized deformation mechanism of the synthesized materials was investigated in further details. The results implied that a localized crack diversion mechanism worked in the synthesized nanocomposite thin films, which resembled its nature counterpart-nacre. The deformation behavior and fracture mechanism were discussed with reference to lamellar structure, interfacial strength between the nanoclays and the polyacrylamide matrix, and nanoclay agglomeration.

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InAs wetting layer and quantum dots on GaAs(001) surface studied by in situ STM placed inside MBE growth chamber and kMC simulations based on first-principles calculations

10.1063/1.2729790 ◽

2007 ◽

Author(s):

S. Tsukamoto ◽

G. R. Bell ◽

A. Ishii ◽

Y. Arakawa

Keyword(s):

Quantum Dots ◽

First Principles ◽

Growth Chamber ◽

First Principles Calculations ◽

Wetting Layer ◽

Mbe Growth ◽

In Situ Stm

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Reversal of the Lattice Structure inSrCoOxEpitaxial Thin Films Studied by Real-Time Optical Spectroscopy and First-Principles Calculations

Physical Review Letters ◽

10.1103/physrevlett.111.097401 ◽

2013 ◽

Vol 111 (9) ◽

Cited By ~ 46

Author(s):

Woo Seok Choi ◽

Hyoungjeen Jeen ◽

Jun Hee Lee ◽

S. S. Ambrose Seo ◽

Valentino R. Cooper ◽

...

Keyword(s):

Thin Films ◽

Real Time ◽

Optical Spectroscopy ◽

First Principles ◽

Lattice Structure ◽

First Principles Calculations

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The effect of sulfur on the electrical properties of S and N co-doped ZnO thin films: experiment and first-principles calculations

Physical Chemistry Chemical Physics ◽

10.1039/c5cp02434j ◽

2015 ◽

Vol 17 (26) ◽

pp. 16705-16708 ◽

Cited By ~ 13

Author(s):

Wenzhe Niu ◽

Hongbin Xu ◽

Yanmin Guo ◽

Yaguang Li ◽

Zhizhen Ye ◽

...

Keyword(s):

Thin Films ◽

Electrical Properties ◽

First Principles ◽

Zno Thin Films ◽

First Principles Calculations ◽

Type Conductivity ◽

Doped Zno ◽

P Type ◽

Co Doped

The S dopants in S–N co-doped ZnO contribute to easier doping and p-type conductivity, as concluded by experiment and calculations.

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Large polarization and dielectric response in epitaxial SrZrO3 films

Physical Chemistry Chemical Physics ◽

10.1039/c5cp07881d ◽

2016 ◽

Vol 18 (11) ◽

pp. 7680-7687 ◽

Cited By ~ 7

Author(s):

Hao Tian ◽

Ai-Jie Mao ◽

Hong Jian Zhao ◽

Yingqi Cui ◽

Hui Li ◽

...

Keyword(s):

Thin Films ◽

Dielectric Properties ◽

First Principles ◽

Dielectric Response ◽

Misfit Strain ◽

First Principles Calculations

First-principles calculations are performed to investigate the ferroelectric and dielectric properties of (001) epitaxial SrZrO3 thin films under misfit strain.

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